2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid

C19H19NO4 — CID 13294988

IUPAC2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
SMILESO=C(CCC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H19NO4/c21-17(15-9-5-2-6-10-15)11-12-18(22)20-16(19(23)24)13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,22)(H,23,24)
InChIKeySHHFHPCVZJMZLG-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.46
Rot. Bonds8

About 2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid

2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid (PubChem CID 13294988) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
PubChem CID13294988
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
SMILESO=C(CCC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H19NO4/c21-17(15-9-5-2-6-10-15)11-12-18(22)20-16(19(23)24)13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,22)(H,23,24)
InChIKeySHHFHPCVZJMZLG-UHFFFAOYSA-N
XLogP2.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide
CID 44581193
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2R)-2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 119367142
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid (CID 13294988) is 2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid is O=C(CCC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is SHHFHPCVZJMZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-17(15-9-5-2-6-10-15)11-12-18(22)20-16(19(23)24)13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,22)(H,23,24).
What are the key properties of 2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid?
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 13294988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).