5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid

C14H16N2O3 — CID 82009055

IUPAC5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O3/c1-10(5-6-13(17)18)9-16-14(19)12-4-2-3-11(7-12)8-15/h2-4,7,10H,5-6,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyLEXCALLKOINMQU-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.79
Rot. Bonds6

About 5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid

5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 82009055) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid
PubChem CID82009055
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O3/c1-10(5-6-13(17)18)9-16-14(19)12-4-2-3-11(7-12)8-15/h2-4,7,10H,5-6,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyLEXCALLKOINMQU-UHFFFAOYSA-N
XLogP1.79
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 82684044
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
2-amino-3-[(3-cyanobenzoyl)amino]propanoic acid
CID 67154339
3-cyano-N-(2-ethoxypropyl)benzamide
CID 113241599
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
N-(5-bromo-4-methylpentyl)-3-cyanobenzamide
CID 106157456
3-cyano-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51941970
5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 114103351
3-cyano-N-[2-(2-hydroxyethyl)pentyl]benzamide
CID 103722738
5-[(5-cyanopyridine-2-carbonyl)amino]-4-methylpentanoic acid
CID 82016813

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid (CID 82009055) is 5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)c1cccc(C#N)c1.
What is the InChIKey of 5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is LEXCALLKOINMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(5-6-13(17)18)9-16-14(19)12-4-2-3-11(7-12)8-15/h2-4,7,10H,5-6,9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid?
5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyanobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82009055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).