(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid

C13H16N2O4 — CID 61137378

IUPAC(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-7(2)10(13(18)19)15-12(17)9-5-3-8(4-6-9)11(14)16/h3-7,10H,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyUIVSEMVNGPVEFR-JTQLQIEISA-N
MW264.28 g/mol
LogP0.62
Rot. Bonds5

About (2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 61137378) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID61137378
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-7(2)10(13(18)19)15-12(17)9-5-3-8(4-6-9)11(14)16/h3-7,10H,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyUIVSEMVNGPVEFR-JTQLQIEISA-N
XLogP0.62
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61185994
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid
CID 119170436
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
(2R)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]butanoic acid
CID 30066832
(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
CID 119359676
(2R)-3-methyl-2-[[4-[methyl(propyl)amino]benzoyl]amino]butanoic acid
CID 119369470

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid (CID 61137378) is (2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is UIVSEMVNGPVEFR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7(2)10(13(18)19)15-12(17)9-5-3-8(4-6-9)11(14)16/h3-7,10H,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 61137378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).