2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid

C19H21NO3 — CID 119165684

IUPAC2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
SMILESCc1ccc(CCC(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-14-7-9-15(10-8-14)11-12-18(21)20-17(19(22)23)13-16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,20,21)(H,22,23)
InChIKeySBZIRMRZDQZKLM-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.74
Rot. Bonds7

About 2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid

2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 119165684) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
PubChem CID119165684
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
SMILESCc1ccc(CCC(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-14-7-9-15(10-8-14)11-12-18(21)20-17(19(22)23)13-16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,20,21)(H,22,23)
InChIKeySBZIRMRZDQZKLM-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
(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-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
3-(4-methylphenyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 28578275
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropanoylamino)propanoic acid
CID 57222913

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid (CID 119165684) is 2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid is Cc1ccc(CCC(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is SBZIRMRZDQZKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-7-9-15(10-8-14)11-12-18(21)20-17(19(22)23)13-16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid?
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119165684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).