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

C13H16N2O4 — CID 60859011

IUPAC2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-7(2)10(13(18)19)15-12(17)9-5-3-4-8(6-9)11(14)16/h3-7,10H,1-2H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyNDKISCPUZSVOIN-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.62
Rot. Bonds5

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

2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 60859011) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID60859011
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-7(2)10(13(18)19)15-12(17)9-5-3-4-8(6-9)11(14)16/h3-7,10H,1-2H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyNDKISCPUZSVOIN-UHFFFAOYSA-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-methylpentanoic acid
CID 60858023
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
3-N-[(2R)-3-methylbutan-2-yl]benzene-1,3-dicarboxamide
CID 30827773
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 79009327
3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
CID 119169850
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452
methyl (2R)-2-[(3-carbamoylbenzoyl)amino]propanoate
CID 113257904
3-N-(1-amino-3-methylbutan-2-yl)benzene-1,3-dicarboxamide
CID 65191392
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 61136776
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid (CID 60859011) is 2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1cccc(C(N)=O)c1)C(=O)O.
What is the InChIKey of 2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is NDKISCPUZSVOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7(2)10(13(18)19)15-12(17)9-5-3-4-8(6-9)11(14)16/h3-7,10H,1-2H3,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid?
2-[(3-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 2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 60859011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).