5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid

C16H23NO3 — CID 104682556

IUPAC5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid
SMILESCc1ccc(CC(=O)NCCCC(C)C(=O)O)cc1C
InChIInChI=1S/C16H23NO3/c1-11-6-7-14(9-13(11)3)10-15(18)17-8-4-5-12(2)16(19)20/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyGQWVEQKPXHKNEA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.46
Rot. Bonds7

About 5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid

5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid (PubChem CID 104682556) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid
PubChem CID104682556
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid
SMILESCc1ccc(CC(=O)NCCCC(C)C(=O)O)cc1C
InChIInChI=1S/C16H23NO3/c1-11-6-7-14(9-13(11)3)10-15(18)17-8-4-5-12(2)16(19)20/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyGQWVEQKPXHKNEA-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid
CID 113440578
5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid
CID 104682442
2-[[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid
CID 60657051
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725
N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide
CID 62667726
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
2-(3,4-dimethylphenyl)-N-[2-(2-hydroxypropylamino)ethyl]acetamide
CID 104593635
5-[(4-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 107670917
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid (CID 104682556) is 5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid is Cc1ccc(CC(=O)NCCCC(C)C(=O)O)cc1C.
What is the InChIKey of 5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid?
The InChIKey is GQWVEQKPXHKNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-6-7-14(9-13(11)3)10-15(18)17-8-4-5-12(2)16(19)20/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid?
5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).