(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid

C12H12N2O4 — CID 114006574

IUPAC(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
SMILESN#Cc1cccc(C(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C12H12N2O4/c13-7-8-2-1-3-9(6-8)11(16)14-5-4-10(15)12(17)18/h1-3,6,10,15H,4-5H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyZVGRBXNSPZBNRC-JTQLQIEISA-N
MW248.24 g/mol
LogP0.12
Rot. Bonds5

About (2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid

(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 114006574) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID114006574
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
SMILESN#Cc1cccc(C(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C12H12N2O4/c13-7-8-2-1-3-9(6-8)11(16)14-5-4-10(15)12(17)18/h1-3,6,10,15H,4-5H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyZVGRBXNSPZBNRC-JTQLQIEISA-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

3-cyano-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 90499508
4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832074
3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 103876697
3-cyano-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
CID 110665732
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid
CID 107832660
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
2-amino-3-[(3-cyanobenzoyl)amino]propanoic acid
CID 67154339
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775
4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839800
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid (CID 114006574) is (2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid is N#Cc1cccc(C(=O)NCC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is ZVGRBXNSPZBNRC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O4/c13-7-8-2-1-3-9(6-8)11(16)14-5-4-10(15)12(17)18/h1-3,6,10,15H,4-5H2,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid?
(2S)-4-[(3-cyanobenzoyl)amino]-2-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 (2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114006574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).