(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid

C12H12N2O4 — CID 114004976

IUPAC(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
SMILESN#Cc1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1
InChIInChI=1S/C12H12N2O4/c13-7-8-1-3-9(4-2-8)11(16)14-10(5-6-15)12(17)18/h1-4,10,15H,5-6H2,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyPZCXQJMHOPXCSB-SNVBAGLBSA-N
MW248.24 g/mol
LogP0.12
Rot. Bonds5

About (2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid

(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 114004976) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID114004976
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
SMILESN#Cc1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1
InChIInChI=1S/C12H12N2O4/c13-7-8-1-3-9(4-2-8)11(16)14-10(5-6-15)12(17)18/h1-4,10,15H,5-6H2,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyPZCXQJMHOPXCSB-SNVBAGLBSA-N
XLogP0.12
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242361
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
4-hydroxy-2-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 61243460
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
CID 107822947
(2S)-4-hydroxy-2-[(4-propoxybenzoyl)amino]butanoic acid
CID 107822214
(2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107822149
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid (CID 114004976) is (2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid is N#Cc1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is PZCXQJMHOPXCSB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-7-8-1-3-9(4-2-8)11(16)14-10(5-6-15)12(17)18/h1-4,10,15H,5-6H2,(H,14,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid?
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114004976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).