D-Allothreonine

HCID 90624

Substructure search Find similar structures

Basic information

CAS: 144-98-9
Standard SMILES: C[C@@H](O)[C@@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-PWNYCUMCSA-N
Molecular formula: C4H9NO3
Average molar mass: 119.12 g/mol
Monoisotopic mass: 119.05824315

Overview

D-allothreonine is the D-enantiomer of allothreonine. It occurs as a component of peptido-lipids in certain bacteria. It has a role as a bacterial metabolite. It is a D-alpha-amino acid and an allothreonine. It is an enantiomer of a L-allothreonine. It is a tautomer of a D-allothreonine zwitterion.

Names & identifiers

Preferred name: D-Allothreonine
IUPAC: (2R,3R)-2-amino-3-hydroxybutanoic acid
English name: allo-DL-Threonine
Molecular formula: C4H9NO3
Molecular weight: 119.12

Names & synonyms

D-AllothreonineD-allo-Threonine24830-94-2(2R,3R)-2-amino-3-hydroxybutanoic acid(R)-Allothreonine(2R,3R)-Allothreonine(R)-allo-ThreonineAllothreonine, D-EINECS 246-488-0NSC 206267BRN 1721644CHEBI:32826

Show more names

DL-ALLO-THREONINEH-DL-ALLO-THR-OHallo-DL-threonineALLOTHREONINE, DL-(contains Threonine)DL-Allothreonine DL-allo-Threonine,98%DL-allo-Threonineallo-DL-Threonine USP/EP/BPDL-2-AMINO-3-HYDROXYBUTYRIC ACID

DTXSID40179542NSC-206267(2R,3R)-3-HYDROXY-2-AMINOBUTANOIC ACIDRefChem:581605DTXCID00102033H-D-ALLO-THR-OHD(-)-allo-ThreonineMFCD00004526

Database identifiers

CAS: 144-98-9、24830-94-2
PubChem CID: 90624
DTXSID: DTXSID40179542
ChEMBL: CHEMBL319354
ChEBI: CHEBI:32826
UNII: 0756UWA0SA
EC Number: 205-645-3、246-488-0
Nikkaji: J1.320J

Properties

Computed structural properties

XLogP: -2.9
Topological polar surface area: 83.6 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 93.3

Physicochemical properties

Melting point: 256 °C · 256 °C
Boiling point: 222.38 °C · 222.38°C (rough estimate)
Density: 1.3126 · 1.3126 (rough estimate)
refractive index: 1.4183 · 1.4183 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 2.19 · 2.19±0.10(Predicted)
form: powder to crystal
color: White to Almost white
Water Solubility: almost transparency
InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: C(O)(=O)[C@H]([C@@H](O)C)N
CAS DataBase Reference: 144 · 144-98-9(CAS DataBase Reference)
FDA UNII: 29 NAP6417F · 29NAP6417F
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29225000 · 29225000

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 5% (1 of 20) of reports.

Warning

H302 (90%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 20 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (90%)

Safety data

wgk: 3
hs_code: 29225000
safety_code: 24/25

Chemistry & industry

Suppliers68 total

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]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes · 1 item

DefinitionChEBI: L-allothreonine is the L-enantiomer of allothreonine. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is an allothreonine and a L-alpha-amino acid. It is an enantiomer of a D-allothreonine. It is a tautomer of a L-allothreonine zwitterion.