2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid

C18H27NO3 — CID 162728509

IUPAC2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
SMILESCc1ccc(CCCC(=O)NCCCCC(C)C(=O)O)cc1
InChIInChI=1S/C18H27NO3/c1-14-9-11-16(12-10-14)7-5-8-17(20)19-13-4-3-6-15(2)18(21)22/h9-12,15H,3-8,13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNKRZWMYXYSAJHV-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.32
Rot. Bonds10

About 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid

2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid (PubChem CID 162728509) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
PubChem CID162728509
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
SMILESCc1ccc(CCCC(=O)NCCCCC(C)C(=O)O)cc1
InChIInChI=1S/C18H27NO3/c1-14-9-11-16(12-10-14)7-5-8-17(20)19-13-4-3-6-15(2)18(21)22/h9-12,15H,3-8,13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNKRZWMYXYSAJHV-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
CID 170776958
N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 163386284
5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid
CID 104682662
ethene;N-[(Z)-4-ethenylhex-4-enyl]-4-(4-methylphenyl)butanamide
CID 144925838
N-[4-(2,5-dioxopyrrol-1-yl)butyl]-4-(4-methylphenyl)butanamide
CID 58473665
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide
CID 168749214
ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
CID 171639484

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid?
The IUPAC name of 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid (CID 162728509) is 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid.
What is the SMILES notation for 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid?
The canonical SMILES for 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid is Cc1ccc(CCCC(=O)NCCCCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid?
The InChIKey is NKRZWMYXYSAJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14-9-11-16(12-10-14)7-5-8-17(20)19-13-4-3-6-15(2)18(21)22/h9-12,15H,3-8,13H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid?
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 162728509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).