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

C13H16N2O4 — CID 80540452

IUPAC4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8(13(18)19)5-6-15-12(17)10-4-2-3-9(7-10)11(14)16/h2-4,7-8H,5-6H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyLTRMJKFOGYZOHA-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.63
Rot. Bonds6

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

4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80540452) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid
PubChem CID80540452
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-8(13(18)19)5-6-15-12(17)10-4-2-3-9(7-10)11(14)16/h2-4,7-8H,5-6H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyLTRMJKFOGYZOHA-UHFFFAOYSA-N
XLogP0.63
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792
3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride
CID 119498174
2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 80537996
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
2-methyl-4-(naphthalene-2-carbonylamino)butanoic acid
CID 80538465
3-N-[2-(2-hydroxypropylamino)ethyl]benzene-1,3-dicarboxamide
CID 104593481
2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 80537249
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
3-N-(2-amino-2-methylpropyl)benzene-1,3-dicarboxamide
CID 81482947
4-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 80539044
methyl 3-[(3-carbamoylbenzoyl)amino]propanoate
CID 47159745

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid (CID 80540452) is 4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1cccc(C(N)=O)c1)C(=O)O.
What is the InChIKey of 4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is LTRMJKFOGYZOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(13(18)19)5-6-15-12(17)10-4-2-3-9(7-10)11(14)16/h2-4,7-8H,5-6H2,1H3,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid?
4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80540452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).