(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid

C13H22N4O6 — CID 145457584

IUPAC(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H22N4O6/c1-6(18)10(17-11(20)7-3-2-4-15-7)12(21)16-8(13(22)23)5-9(14)19/h6-8,10,15,18H,2-5H2,1H3,(H2,14,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7+,8+,10+/m1/s1
InChIKeyWVXQQUWOKUZIEG-VEVYYDQMSA-N
MW330.34 g/mol
LogP-2.95
Rot. Bonds8

About (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid (PubChem CID 145457584) has the molecular formula C13H22N4O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
PubChem CID145457584
Molecular FormulaC13H22N4O6
Molecular Weight330.34 g/mol
Exact Mass330.15
IUPAC Name(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H22N4O6/c1-6(18)10(17-11(20)7-3-2-4-15-7)12(21)16-8(13(22)23)5-9(14)19/h6-8,10,15,18H,2-5H2,1H3,(H2,14,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7+,8+,10+/m1/s1
InChIKeyWVXQQUWOKUZIEG-VEVYYDQMSA-N
XLogP-2.95
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.34
LogP ≤ 5-2.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 145457370
4-amino-4-oxo-2-[2-(pyrrolidine-2-carbonylamino)propanoylamino]butanoic acid
CID 18223420
(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457597
(2R)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103870279
(2S)-6-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 71357794
4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
CID 18223476
(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 11989797
(2S,3R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 104965322
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223715
2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetic acid
CID 145457589
(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid
CID 145457438
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
CID 10175837

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid (CID 145457584) is (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid?
The InChIKey is WVXQQUWOKUZIEG-VEVYYDQMSA-N. The full InChI is InChI=1S/C13H22N4O6/c1-6(18)10(17-11(20)7-3-2-4-15-7)12(21)16-8(13(22)23)5-9(14)19/h6-8,10,15,18H,2-5H2,1H3,(H2,14,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7+,8+,10+/m1/s1.
What are the key properties of (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 330.34 g/mol, XLogP of -2.95, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145457584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).