2-(3-methylhexanoylamino)-3-phenylpropanoic acid

C16H23NO3 — CID 119165826

IUPAC2-(3-methylhexanoylamino)-3-phenylpropanoic acid
SMILESCCCC(C)CC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-7-12(2)10-15(18)17-14(16(19)20)11-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFRSYDTDMWLOIHP-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds8

About 2-(3-methylhexanoylamino)-3-phenylpropanoic acid

2-(3-methylhexanoylamino)-3-phenylpropanoic acid (PubChem CID 119165826) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(3-methylhexanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3-methylhexanoylamino)-3-phenylpropanoic acid
PubChem CID119165826
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(3-methylhexanoylamino)-3-phenylpropanoic acid
SMILESCCCC(C)CC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-7-12(2)10-15(18)17-14(16(19)20)11-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFRSYDTDMWLOIHP-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

2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid
CID 82012634
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylhexanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(3-methylhexanoylamino)-3-phenylpropanoic acid (CID 119165826) is 2-(3-methylhexanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3-methylhexanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(3-methylhexanoylamino)-3-phenylpropanoic acid is CCCC(C)CC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-methylhexanoylamino)-3-phenylpropanoic acid?
The InChIKey is FRSYDTDMWLOIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-7-12(2)10-15(18)17-14(16(19)20)11-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(3-methylhexanoylamino)-3-phenylpropanoic acid?
2-(3-methylhexanoylamino)-3-phenylpropanoic 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-methylhexanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 119165826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).