2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid

C16H22N2O4 — CID 126814810

IUPAC2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Cc1cccc(NC(C)=O)c1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-3-5-13(16(21)22)10-17-15(20)9-12-6-4-7-14(8-12)18-11(2)19/h4,6-8,13H,3,5,9-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyJNIQVZQYLLLWCH-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.80
Rot. Bonds8

About 2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid

2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid (PubChem CID 126814810) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid
PubChem CID126814810
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Cc1cccc(NC(C)=O)c1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-3-5-13(16(21)22)10-17-15(20)9-12-6-4-7-14(8-12)18-11(2)19/h4,6-8,13H,3,5,9-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyJNIQVZQYLLLWCH-UHFFFAOYSA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[[2-(3-acetamidophenyl)acetyl]amino]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-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158
2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
2-[[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]methyl]pentanoic acid
CID 65219085
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]pentanoic acid
CID 65218537
2-[[3-(3-aminophenyl)propanoylamino]methyl]pentanoic acid
CID 115341508
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid
CID 65223654
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
2-[[(2,3-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 65218826
2-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]-4,4-dimethylpentanoic acid
CID 107474342
2-[2-(3-chloroanilino)-2-oxoethyl]pentanoic acid
CID 112517515
4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid
CID 107473898

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid (CID 126814810) is 2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)Cc1cccc(NC(C)=O)c1)C(=O)O.
What is the InChIKey of 2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid?
The InChIKey is JNIQVZQYLLLWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-5-13(16(21)22)10-17-15(20)9-12-6-4-7-14(8-12)18-11(2)19/h4,6-8,13H,3,5,9-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid?
2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-acetamidophenyl)acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 126814810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).