L-2-Hydroxy-4-methylvaleriansure

Leucic acid, L-

HCID 83697

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 13748-90-8
Standard-SMILES: CC(C)C[C@H](O)C(=O)O
InChIKey: LVRFTAZAXQPQHI-YFKPBYRVSA-N
Summenformel: C6H12O3
Durchschnittliche Molmasse: 132,16 g/mol
Monoisotopische Masse: 132,07864424

Überblick

(S)-2-hydroxy-4-methylpentanoic acid is the (S)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Derived from the metabolism of the branched-chain amino acids, it belongs to the 2-hydroxycarboxylic acid group of amino acid metabolites. It is a (2S)-2-hydroxy monocarboxylic acid and a 2-hydroxy-4-methylvaleric acid. It is an enantiomer of a (R)-2-hydroxy-4-methylpentanoic acid.

Namen und Bezeichner

Bevorzugter Name: Leucic acid, L-
IUPAC: (2S)-2-hydroxy-4-methylpentanoic acid
Lokaler Name: L-2-Hydroxy-4-methylvaleriansure
Englischer Name: L-Leucic acid
Summenformel: C6H12O3
Molmasse: 132.16

Namen und Synonyme

L-Leucic acidPentanoic acid, 2-hydroxy-4-methyl-, (2S)-Leucic acid, L-L-2-Hydroxy-4-methylvaleric acid6B33FPI2OZEINECS 237-329-6NSC-152493LEUCIC ACID, (S)-LEUCIC ACID, (+)-DTXSID80884643NSC 152493RefChem:798974

Weitere Namen anzeigen

2-HYDROXY-3-METHYLPENTANOIC ACIDLEUCIC ACIDHydroxyisocaproic acid2-HYDROXY-3-METHYLVALERIC ACID(s)-pentanoicaciL-a-Hydroxyisocaproic acid(S)-(-)-2-HYDROXYISOCAPROIC ACIDL-HICA

DTXCID60102407313748-90-8(S)-2-hydroxy-4-methylpentanoic acid(2S)-2-hydroxy-4-methylpentanoic acid(S)-leucic acidL-alpha-HYDROXYISOCAPROIC ACIDMFCD00064214L-2-hydroxyisocaproic acid

Datenbank-Bezeichner

CAS: 13748-90-8
PubChem CID: 83697
DTXSID: DTXSID80884643
ChEBI: CHEBI:44510
UNII: 6B33FPI2OZ
EC Number: 237-329-6
Nikkaji: J84.592B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 98,5

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

LogP0.710

Melting Point78 - 80 °C

Physical DescriptionSolid

Collision Cross Section126.06 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Schmelzpunkt: 78 · 78-80 °C(lit.)
Siedepunkt: 277.83 °C · 277.83°C (rough estimate)
Dichte: 1.016 · 1.0160 (rough estimate)
Brechungsindex: -26 ° · -26 ° (C=2, 1 %NaOH)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Aqueous Base (Slightly), DMSO (Sparingly), Water (Slightly)
pka: 3.86 · 3.86±0.21(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
Wasserlöslichkeit: almost transparency
InChI: InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKey: LVRFTAZAXQPQHI-YFKPBYRVSA-N
SMILES: C(O)(=O)[C@@H](O)CC(C)C
LogP: 0.71 · 0.710
CAS Datenbank: 13748 · 13748-90-8(CAS DataBase Reference)
EPA chemische Informationen: 2 · Pentanoic acid, 2-hydroxy-4-methyl-, (2S)- (13748-90-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPentanoic acid, 2-hydroxy-4-methyl-, (2S)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29181990
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

General Manufacturing InformationPentanoic acid, 2-hydroxy-4-methyl-, (2S)-: INACTIVE

Anwendungen

VerwendenL-Leucic Acid is a reagent in the synthesis of cryptophycins based macrocyclic depsipeptides which are used as tubulin inhibitors.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nachgelagerte Produkte

(R)-2-Hydroxy-4-methylpentanoic acid R-b-aminoisobutyric acid

Anbieter100 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

常州佳德医药科技有限公司18006124028

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: The (S)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Derived from the metabolism of the branched-chain amino acids, it belongs to the 2-hydroxycarboxylic acid group of amino acid metabolites.