5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid

C14H18N2O4 — CID 104682792

IUPAC5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9(14(19)20)4-3-7-16-13(18)11-6-2-5-10(8-11)12(15)17/h2,5-6,8-9H,3-4,7H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyPTGSAPORXHCLAS-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.02
Rot. Bonds7

About 5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid

5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid (PubChem CID 104682792) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
PubChem CID104682792
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1cccc(C(N)=O)c1)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9(14(19)20)4-3-7-16-13(18)11-6-2-5-10(8-11)12(15)17/h2,5-6,8-9H,3-4,7H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyPTGSAPORXHCLAS-UHFFFAOYSA-N
XLogP1.02
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid
CID 80540452
5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774
3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride
CID 119498174
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
2-methyl-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 104681984
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
3-N-[2-(2-hydroxypropylamino)ethyl]benzene-1,3-dicarboxamide
CID 104593481
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114819196
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452
5-[[4-(dimethylamino)benzoyl]amino]-2-methylpentanoic acid
CID 104682533
3-N-(2-amino-2-methylpropyl)benzene-1,3-dicarboxamide
CID 81482947

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid (CID 104682792) is 5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid is CC(CCCNC(=O)c1cccc(C(N)=O)c1)C(=O)O.
What is the InChIKey of 5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid?
The InChIKey is PTGSAPORXHCLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(14(19)20)4-3-7-16-13(18)11-6-2-5-10(8-11)12(15)17/h2,5-6,8-9H,3-4,7H2,1H3,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid?
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).