2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid

C17H24ClNO3 — CID 119252864

IUPAC2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)CCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-12(2)10-14(17(21)22)11-19-16(20)5-3-4-13-6-8-15(18)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyQNGKZFMTCXGMPW-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.53
Rot. Bonds9

About 2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid

2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid (PubChem CID 119252864) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid
PubChem CID119252864
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)CCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-12(2)10-14(17(21)22)11-19-16(20)5-3-4-13-6-8-15(18)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyQNGKZFMTCXGMPW-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminopropyl)-4-(4-chlorophenyl)butanamide
CID 82354216
3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 119254555
2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253241
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583
6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
CID 170776958
2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253210
N-butyl-4-(4-chlorophenyl)butanamide
CID 110297621
4-(4-chlorophenyl)-N-[3-(methylamino)propyl]butanamide
CID 174351347
4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
CID 119253595
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]pentanoic acid
CID 65218537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid (CID 119252864) is 2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)CCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is QNGKZFMTCXGMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-12(2)10-14(17(21)22)11-19-16(20)5-3-4-13-6-8-15(18)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid?
2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 325.84 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119252864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).