2-(3-methylpentanoylamino)-4-phenylbutanoic acid

C16H23NO3 — CID 114916667

IUPAC2-(3-methylpentanoylamino)-4-phenylbutanoic acid
SMILESCCC(C)CC(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-12(2)11-15(18)17-14(16(19)20)10-9-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKNXFHLVVSJIYJS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds8

About 2-(3-methylpentanoylamino)-4-phenylbutanoic acid

2-(3-methylpentanoylamino)-4-phenylbutanoic acid (PubChem CID 114916667) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(3-methylpentanoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(3-methylpentanoylamino)-4-phenylbutanoic acid
PubChem CID114916667
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(3-methylpentanoylamino)-4-phenylbutanoic acid
SMILESCCC(C)CC(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-12(2)11-15(18)17-14(16(19)20)10-9-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKNXFHLVVSJIYJS-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid
CID 104983226
2-(3-methylhexanoylamino)-3-phenylpropanoic acid
CID 119165826
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
2-methyl-4-phenylbutanoic acid
CID 66896591
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
CID 174418138
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentanoylamino)-4-phenylbutanoic acid?
The IUPAC name of 2-(3-methylpentanoylamino)-4-phenylbutanoic acid (CID 114916667) is 2-(3-methylpentanoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(3-methylpentanoylamino)-4-phenylbutanoic acid?
The canonical SMILES for 2-(3-methylpentanoylamino)-4-phenylbutanoic acid is CCC(C)CC(=O)NC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-methylpentanoylamino)-4-phenylbutanoic acid?
The InChIKey is KNXFHLVVSJIYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-12(2)11-15(18)17-14(16(19)20)10-9-13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(3-methylpentanoylamino)-4-phenylbutanoic acid?
2-(3-methylpentanoylamino)-4-phenylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentanoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 114916667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).