(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid

C12H19N3O7 — CID 145457422

IUPAC(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H19N3O7/c16-5-8(12(21)22)15-11(20)7(4-9(17)18)14-10(19)6-2-1-3-13-6/h6-8,13,16H,1-5H2,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/t6-,7-,8-/m0/s1
InChIKeyZCXQTRXYZOSGJR-FXQIFTODSA-N
MW317.30 g/mol
LogP-2.74
Rot. Bonds8

About (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 145457422) has the molecular formula C12H19N3O7 and a molecular weight of 317.30 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID145457422
Molecular FormulaC12H19N3O7
Molecular Weight317.30 g/mol
Exact Mass317.12
IUPAC Name(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H19N3O7/c16-5-8(12(21)22)15-11(20)7(4-9(17)18)14-10(19)6-2-1-3-13-6/h6-8,13,16H,1-5H2,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/t6-,7-,8-/m0/s1
InChIKeyZCXQTRXYZOSGJR-FXQIFTODSA-N
XLogP-2.74
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.30
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223690
2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223477
(2R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
CID 80751621
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanedioic acid
CID 145457571
4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
CID 18223476
2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18223497
(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 145457511
3-hydroxy-2-[[(2R)-piperidine-2-carbonyl]amino]propanoic acid
CID 104913543
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145457574
(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 145457418
(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457544
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175753232

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid (CID 145457422) is (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is ZCXQTRXYZOSGJR-FXQIFTODSA-N. The full InChI is InChI=1S/C12H19N3O7/c16-5-8(12(21)22)15-11(20)7(4-9(17)18)14-10(19)6-2-1-3-13-6/h6-8,13,16H,1-5H2,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/t6-,7-,8-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid?
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 317.30 g/mol, XLogP of -2.74, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 145457422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).