(S)-2-Hydroxy-4-[[(phenylmethoxy)carbonyl]amino]buttersure

(S)-2-Hydroxy-4-(((phenylmethoxy)carbonyl)amino)butyric acid

HCID 2733930CAS 40371-50-4

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Grundinformationen

Standard-SMILES: O=C(NCC[C@H](O)C(=O)O)OCc1ccccc1
InChIKey: ULKOBRDRCYROKY-JTQLQIEISA-N
Summenformel: C12H15NO5
Durchschnittliche Molmasse: 253,25 g/mol
Monoisotopische Masse: 253,09502258

Namen und Bezeichner

Bevorzugter Name: (S)-2-Hydroxy-4-(((phenylmethoxy)carbonyl)amino)butyric acid
IUPAC: (2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid
Lokaler Name: (S)-2-Hydroxy-4-[[(phenylmethoxy)carbonyl]amino]buttersure
Englischer Name: (S)-N-Carbobenzyloxy-4-amino-2-hydroxybutyric acid
Summenformel: C12H15NO5
Molmasse: 253.25

Namen und Synonyme

EINECS 254-892-3(S)-2-Hydroxy-4-(((phenylmethoxy)carbonyl)amino)butyric acid(S)-2-Hydroxy-4-[[(phenylmethoxy)carbonyl]amino]butyric acid(2S)-2-Hydroxy-4-[[(phenylmethoxy)carbonyl]amino]butanoic acid(2S)-2-Hydroxy-4-(((phenylmethoxy)carbonyl)amino)butanoic acidRefChem:407939254-892-340371-50-4(S)-N-CBZ-4-amino-2-hydroxybutyric acid(S)-N-Carbobenzyloxy-4-amino-2-hydroxybutyric acidMFCD00209957(S)-(+)-N-Carboxybenzoyl-4-Amino-2-hydroxybutyric Acid

Weitere Namen anzeigen

(S)-CBZ-HABAZ-(S)-HABA-OHCBZ-S-(+)-L-HABAAmikacin Intermediate Cbz-L-Haba(S)-(-)-Z-2-Hydroxy-4-aminobutyric acidL-(-)-A-HYDROXY-G-CBZ-AMINOBUTYRIC ACID

(S)-4-(((benzyloxy)carbonyl)amino)-2-hydroxybutanoic acid(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid(2S)-4-{[(benzyloxy)carbonyl]amino}-2-hydroxybutanoic acidCbz-HABA(S)-4-(Cbz-amino)-2-hydroxybutanoic Acid(s)-4-benzyloxycarbonylamino-2-hydroxybutyric acid(S)-(+)-Z-4-Amino-2-hydroxybutyric acid(2S)-2-hydroxy-4-[(phenylmethoxy)carbonylamino]butanoic acid

Datenbank-Bezeichner

CAS: 40371-50-4
PubChem CID: 2733930
DTXSID: DTXSID401177349
ChEMBL: CHEMBL459549
EC Number: 254-892-3
Nikkaji: J24.916E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 95,9 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 7
Schwere Atome: 18
Formalladung: 0
Komplexität: 276

Physikochemische Eigenschaften

Schmelzpunkt: 75 · 75-78 °C(lit.)
Siedepunkt: 396.45 °C · 396.45°C (rough estimate)
Dichte: 1.2499 · 1.2499 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3.73 · 3.73±0.10(Predicted)
Farbe: White
InChI: InChI=1S/C12H15NO5/c14-10(11(15)16)6-7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKey: ULKOBRDRCYROKY-JTQLQIEISA-N
SMILES: C(O)(=O)[C@@H](O)CCNC(OCC1=CC=CC=C1)=O
CAS Datenbank: 40371 · 40371-50-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.