(2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid

C29H25NO3 — CID 18652524

IUPAC(2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid
SMILESO=C(c1ccccc1)c1ccc(N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C29H25NO3/c31-28(24-14-8-3-9-15-24)25-16-18-26(19-17-25)30(21-23-12-6-2-7-13-23)27(29(32)33)20-22-10-4-1-5-11-22/h1-19,27H,20-21H2,(H,32,33)/t27-/m0/s1
InChIKeyLEWOAZSYGNPZNB-MHZLTWQESA-N
MW435.52 g/mol
LogP5.62
Rot. Bonds9

About (2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid

(2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid (PubChem CID 18652524) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid
PubChem CID18652524
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name(2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid
SMILESO=C(c1ccccc1)c1ccc(N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C29H25NO3/c31-28(24-14-8-3-9-15-24)25-16-18-26(19-17-25)30(21-23-12-6-2-7-13-23)27(29(32)33)20-22-10-4-1-5-11-22/h1-19,27H,20-21H2,(H,32,33)/t27-/m0/s1
InChIKeyLEWOAZSYGNPZNB-MHZLTWQESA-N
XLogP5.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid
CID 70086779
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
CID 160513351
CID 160513351
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid;hydrochloride
CID 156593693
2-[methyl(phenacyl)amino]-3-phenylpropanoic acid
CID 23298527
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid (CID 18652524) is (2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid is O=C(c1ccccc1)c1ccc(N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid?
The InChIKey is LEWOAZSYGNPZNB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25NO3/c31-28(24-14-8-3-9-15-24)25-16-18-26(19-17-25)30(21-23-12-6-2-7-13-23)27(29(32)33)20-22-10-4-1-5-11-22/h1-19,27H,20-21H2,(H,32,33)/t27-/m0/s1.
What are the key properties of (2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid?
(2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid has a molecular weight of 435.52 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid is sourced from PubChem (CID 18652524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).