3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid

C15H19ClN2O4 — CID 119237285

IUPAC3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H19ClN2O4/c1-10(15(21)22)9-18-13(19)3-2-8-17-14(20)11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyCYBOCSNNUWQEOR-UHFFFAOYSA-N
MW326.78 g/mol
LogP1.69
Rot. Bonds8

About 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid

3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid (PubChem CID 119237285) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid
PubChem CID119237285
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H19ClN2O4/c1-10(15(21)22)9-18-13(19)3-2-8-17-14(20)11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyCYBOCSNNUWQEOR-UHFFFAOYSA-N
XLogP1.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.69
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-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177
4-chloro-N-[4-(3,3-diphenylpropylamino)-4-oxobutyl]benzamide
CID 2545215
4-chloro-N-[2-[4-(methylamino)butanoylamino]ethyl]benzamide;hydrochloride
CID 119703400
4-chloro-N-[4-[[(2R)-1-methoxypropan-2-yl]amino]-4-oxobutyl]benzamide
CID 30481575
4-chloro-N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]benzamide
CID 18161035
4-chloro-N-[4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-oxobutyl]benzamide
CID 51145123
4-chloro-N-[4-[[3-methyl-2-(4-methylpiperidin-1-yl)butyl]amino]-4-oxobutyl]benzamide
CID 55657950
4-chloro-N-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]benzamide
CID 30877404
4-chloro-N-[4-(ethoxyamino)-4-oxobutyl]benzamide
CID 18169010
4-chloro-N-[4-(cyclopropylmethylamino)-4-oxobutyl]benzamide
CID 46541860
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
4-chloro-N-[4-oxo-4-(2-phenoxyethylamino)butyl]benzamide
CID 26903822

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid (CID 119237285) is 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid is CC(CNC(=O)CCCNC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid?
The InChIKey is CYBOCSNNUWQEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-10(15(21)22)9-18-13(19)3-2-8-17-14(20)11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid?
3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid has a molecular weight of 326.78 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119237285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).