4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid

C13H15N3O4 — CID 107839800

IUPAC4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid
SMILESCN(C(=O)NCCC(O)C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C13H15N3O4/c1-16(10-4-2-3-9(7-10)8-14)13(20)15-6-5-11(17)12(18)19/h2-4,7,11,17H,5-6H2,1H3,(H,15,20)(H,18,19)
InChIKeyQMEZHLGCHNJVRK-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.54
Rot. Bonds5

About 4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid

4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107839800) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid
PubChem CID107839800
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid
SMILESCN(C(=O)NCCC(O)C(=O)O)c1cccc(C#N)c1
InChIInChI=1S/C13H15N3O4/c1-16(10-4-2-3-9(7-10)8-14)13(20)15-6-5-11(17)12(18)19/h2-4,7,11,17H,5-6H2,1H3,(H,15,20)(H,18,19)
InChIKeyQMEZHLGCHNJVRK-UHFFFAOYSA-N
XLogP0.54
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839795
2-[2-[[(3-cyanophenyl)-methylcarbamoyl]amino]ethoxy]acetic acid
CID 79463565
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428778
N-(3-cyanophenyl)-N,4-dimethylpentanamide
CID 60588260
3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
CID 62981867
N-(3-cyanophenyl)-N,2-dimethylpentanamide
CID 55151892
2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
CID 63645997
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
N-(3-cyanophenyl)-N-methyl-4-(methylamino)butanamide
CID 62982673
4-[(4-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832074
2-amino-N-(3-cyanophenyl)-N-methylpropanamide
CID 62981812

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid (CID 107839800) is 4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid is CN(C(=O)NCCC(O)C(=O)O)c1cccc(C#N)c1.
What is the InChIKey of 4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is QMEZHLGCHNJVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-16(10-4-2-3-9(7-10)8-14)13(20)15-6-5-11(17)12(18)19/h2-4,7,11,17H,5-6H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).