2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid

C16H23NO3 — CID 75513474

IUPAC2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid
SMILESCC(CNC(=O)CC(c1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)14(13-7-5-4-6-8-13)9-15(18)17-10-12(3)16(19)20/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPMSQXVKVJGGMJO-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.65
Rot. Bonds7

About 2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid

2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid (PubChem CID 75513474) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid
PubChem CID75513474
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid
SMILESCC(CNC(=O)CC(c1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)14(13-7-5-4-6-8-13)9-15(18)17-10-12(3)16(19)20/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPMSQXVKVJGGMJO-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(3-phenylpentanoylamino)propanoic acid
CID 119237250
N-[(2R)-2-(ethylamino)propyl]-4-methyl-3-phenylpentanamide
CID 120654213
2-amino-N-(3-methyl-2-phenylbutyl)acetamide;hydrochloride
CID 119294102
4-methyl-N-[3-(methylamino)propyl]-3-phenylpentanamide;hydrochloride
CID 119429836
4-methyl-3-phenylpentanoic acid
CID 3249521
methyl 3-[(3-amino-3-phenylpropanoyl)amino]-2-methylpropanoate
CID 119951074
2-methyl-3-(methylamino)-N-(3-methyl-2-phenylbutyl)propanamide
CID 119732056
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
N-[3-(4-hydroxyphenyl)propyl]-4-methyl-3-phenylpentanamide
CID 86972858
2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid
CID 119237428
4-methyl-3-phenylpentanamide
CID 66616845
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-phenylpentanamide
CID 110312900

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid (CID 75513474) is 2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid is CC(CNC(=O)CC(c1ccccc1)C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid?
The InChIKey is PMSQXVKVJGGMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)14(13-7-5-4-6-8-13)9-15(18)17-10-12(3)16(19)20/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid?
2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid is sourced from PubChem (CID 75513474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).