2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid

C17H23ClN2O4 — CID 119193162

IUPAC2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O4/c1-12(2)10-20(11-16(22)23)15(21)4-3-9-19-17(24)13-5-7-14(18)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyNOPDRLIKHONDCS-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.42
Rot. Bonds9

About 2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid

2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 119193162) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid
PubChem CID119193162
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O4/c1-12(2)10-20(11-16(22)23)15(21)4-3-9-19-17(24)13-5-7-14(18)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyNOPDRLIKHONDCS-UHFFFAOYSA-N
XLogP2.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]benzamide
CID 134058645
2-[3-(4-chlorophenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192835
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
CID 63072580
2-[2-methylpropyl-[4-(propan-2-ylamino)butanoyl]amino]acetic acid
CID 63064871
2-[4-(cyclopropanecarbonylamino)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119193420
3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid
CID 119237285
N-[4-[benzyl(methyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27665840
N-[4-[(3-amino-4-methylpentyl)-methylamino]-4-oxobutyl]-4-chlorobenzamide
CID 119659439
4-chloro-N-[4-(ethoxyamino)-4-oxobutyl]benzamide
CID 18169010
2-[(4-chlorophenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066307
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid
CID 119955163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid (CID 119193162) is 2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)CCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is NOPDRLIKHONDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-12(2)10-20(11-16(22)23)15(21)4-3-9-19-17(24)13-5-7-14(18)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid?
2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 354.83 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorobenzoyl)amino]butanoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119193162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).