(S)-5-Amino-2-((R)-2-chloropropanamido)-5-oxopentanoic acid

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Basic information

CAS: 159141-33-0
Standard SMILES: C[C@@H](Cl)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: JAKFXLPGGKWCLJ-UHNVWZDZSA-N
Molecular formula: C8H13ClN2O4
Average molar mass: 236.65 g/mol
Monoisotopic mass: 236.0563846

Names & identifiers

Preferred name: (S)-5-Amino-2-((R)-2-chloropropanamido)-5-oxopentanoic acid
IUPAC: (2S)-5-amino-2-[[(2R)-2-chloropropanoyl]amino]-5-oxopentanoic acid
English name: (S)-2-((R)-2-Chloropropanamido)-4-carbamoylbutanoic acid
Molecular formula: C8H13ClN2O4
Molecular weight: 236.65

Names & synonyms

159141-33-0(S)-5-Amino-2-((R)-2-chloropropanamido)-5-oxopentanoic acidMFCD09701418L-Glutamine, N2-[(2R)-2-chloro-1-oxopropyl]-(2S)-5-amino-2-[[(2R)-2-chloropropanoyl]amino]-5-oxopentanoic acidN-[(2R)-2-Cl-Propanoyl]-Gln-OHAlanyl Glutamine Impurity 1(S)-5-Amino-2-[(R)-2-chloropropanamido]-5-oxopentanoic acidD-2-CHLOROPROPIONYL-L-GLUTAMINE(2S)-4-CARBAMOYL-2-[(2R)-2-CHLOROPROPANAMIDO]BUTANOIC ACIDN~2~-[(2R)-2-Chloropropanoyl]-L-glutamineSCHEMBL27894089

Show more names

Alanyl Glutamine Impurity 21Alanyl Glutamine Impurity 22D-2- - N - acyl -L- glutamine((R)-2-chloropropanoyl)-L-glutamineN-[(2R)-2-Chloropropanoyl]-L-GlutamineN2-[(2R)-2-Chloropropanoyl]-L-glutamineN2-[(2R)-2-chloro-1-oxopropyl]-L-Glutamine(S)-2-((R)-2-Chloropropanamido)-4-carbamoylbutanoic acid

DTXSID50570268JAKFXLPGGKWCLJ-UHNVWZDZSA-N(S)-5-Amino-2-((R)-2-chloropropanamido)-5-oxopentanoicacidAKOS015999806AS-80441F861954(2S)-5-amino-2-[[(2R)-2-chloropropanoyl]amino]-5-oxo-pentanoic acid

Database identifiers

CAS: 159141-33-0
PubChem CID: 15225752
DTXSID: DTXSID50570268
Nikkaji: J1.797.568D

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 109 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 269

Physicochemical properties

Boiling point: 600.5 · 600.5±55.0 °C(Predicted)
Density: 1.359 · 1.359±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.09 · 3.09±0.10(Predicted)
InChI: InChI=1S/C8H13ClN2O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5+/m1/s1
InChIKey: JAKFXLPGGKWCLJ-UHNVWZDZSA-N
SMILES: C(O)(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cl)C

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Compound notes

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