(2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid

C25H26N2O3 — CID 121454722

IUPAC(2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(=O)NCCCc2ccccc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C25H26N2O3/c26-23(25(29)30)17-18-12-14-21(15-13-18)24(28)27-16-6-10-20-9-4-5-11-22(20)19-7-2-1-3-8-19/h1-5,7-9,11-15,23H,6,10,16-17,26H2,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyGHOSHQPZENYZQL-QHCPKHFHSA-N
MW402.49 g/mol
LogP3.67
Rot. Bonds9

About (2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid (PubChem CID 121454722) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid
PubChem CID121454722
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(=O)NCCCc2ccccc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C25H26N2O3/c26-23(25(29)30)17-18-12-14-21(15-13-18)24(28)27-16-6-10-20-9-4-5-11-22(20)19-7-2-1-3-8-19/h1-5,7-9,11-15,23H,6,10,16-17,26H2,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyGHOSHQPZENYZQL-QHCPKHFHSA-N
XLogP3.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl]propanoic acid
CID 121454810
2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid
CID 121454725
(2S)-2-amino-3-[4-[(4-phenylbenzoyl)amino]phenyl]propanoic acid
CID 58987459
2-amino-3-[4-(2-fluorophenyl)phenyl]propanoic acid;hydrochloride
CID 118157927
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
N-[2-[(2-amino-3-phenylpropanoyl)amino]ethyl]-4-methylbenzamide
CID 119299595
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
(2S)-2-amino-3-[4-[[N'-[[2-(3-fluorophenyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138482
N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-4-methylbenzamide;hydrochloride
CID 119299589
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide
CID 118632795
(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid
CID 121454841
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid (CID 121454722) is (2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid is N[C@@H](Cc1ccc(C(=O)NCCCc2ccccc2-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid?
The InChIKey is GHOSHQPZENYZQL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O3/c26-23(25(29)30)17-18-12-14-21(15-13-18)24(28)27-16-6-10-20-9-4-5-11-22(20)19-7-2-1-3-8-19/h1-5,7-9,11-15,23H,6,10,16-17,26H2,(H,27,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid has a molecular weight of 402.49 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).