4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid

C18H27NO3 — CID 119252905

IUPAC4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid
SMILESCc1ccccc1C(C)CC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C18H27NO3/c1-12(2)9-15(18(21)22)11-19-17(20)10-14(4)16-8-6-5-7-13(16)3/h5-8,12,14-15H,9-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyBMHIMSKUWWAKKD-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.35
Rot. Bonds8

About 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid

4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid (PubChem CID 119252905) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid
PubChem CID119252905
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid
SMILESCc1ccccc1C(C)CC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C18H27NO3/c1-12(2)9-15(18(21)22)11-19-17(20)10-14(4)16-8-6-5-7-13(16)3/h5-8,12,14-15H,9-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyBMHIMSKUWWAKKD-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic 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

2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid
CID 122126211
N-(4-hydroxy-2-methylpentyl)-3-(2-methylphenyl)butanamide
CID 111447562
3-[3-(2-methylphenyl)butanoylamino]propanoic acid
CID 119177010
4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
CID 119253595
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730
N-(3-hydroxybutyl)-3-(2-methylphenyl)butanamide
CID 111433573
CID 167634596
CID 167634596
N-(2-hydroxy-2-thiophen-3-ylethyl)-3-(2-methylphenyl)butanamide
CID 111441693
4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122127944
N-[(2R)-2-(2-methylphenyl)propyl]acetamide
CID 138978535
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252720

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid (CID 119252905) is 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid is Cc1ccccc1C(C)CC(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid?
The InChIKey is BMHIMSKUWWAKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12(2)9-15(18(21)22)11-19-17(20)10-14(4)16-8-6-5-7-13(16)3/h5-8,12,14-15H,9-11H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid?
4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 119252905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).