(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid

C25H23ClN6O3 — CID 90071825

IUPAC(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C25H23ClN6O3/c26-20-8-4-7-19(15-20)18-11-9-17(10-12-18)13-21(23(33)28-25-29-31-32-30-25)27-22(24(34)35)14-16-5-2-1-3-6-16/h1-12,15,21-22,27H,13-14H2,(H,34,35)(H2,28,29,30,31,32,33)/t21-,22+/m1/s1
InChIKeyPAQAHQUDBYKKJR-YADHBBJMSA-N
MW490.95 g/mol
LogP3.36
Rot. Bonds10

About (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 90071825) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid
PubChem CID90071825
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Name(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C25H23ClN6O3/c26-20-8-4-7-19(15-20)18-11-9-17(10-12-18)13-21(23(33)28-25-29-31-32-30-25)27-22(24(34)35)14-16-5-2-1-3-6-16/h1-12,15,21-22,27H,13-14H2,(H,34,35)(H2,28,29,30,31,32,33)/t21-,22+/m1/s1
InChIKeyPAQAHQUDBYKKJR-YADHBBJMSA-N
XLogP3.36
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoic acid
CID 53238909
(2S)-2-[[3-[4-(3-chlorophenyl)phenyl]-1-(2,3-dihydro-1H-tetrazol-5-ylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 149246918
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
ethyl 2-[[3-[4-(3-methylphenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
CID 123897494
tert-butyl 2-[[(2S)-3-[4-(2,5-dichlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]propanoate
CID 68757298
2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-oxazol-5-yl)amino]propan-2-yl]amino]propanoic acid
CID 90071900
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide
CID 11656698
ethyl 2-[[(2S)-3-[4-(3-chlorophenyl)phenyl]-1-[methyl(2H-tetrazol-5-yl)amino]-1-oxopropan-2-yl]amino]propanoate
CID 67154131
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid (CID 90071825) is (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nn[nH]n1.
What is the InChIKey of (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is PAQAHQUDBYKKJR-YADHBBJMSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c26-20-8-4-7-19(15-20)18-11-9-17(10-12-18)13-21(23(33)28-25-29-31-32-30-25)27-22(24(34)35)14-16-5-2-1-3-6-16/h1-12,15,21-22,27H,13-14H2,(H,34,35)(H2,28,29,30,31,32,33)/t21-,22+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 490.95 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90071825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).