(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C26H22ClF3N2O5 — CID 10840047

IUPAC(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESC[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1Cl)C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O5/c1-25(37,26(28,29)30)24(36)32-20-12-11-18(14-19(20)27)22(33)31-21(23(34)35)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,14,21,37H,13H2,1H3,(H,31,33)(H,32,36)(H,34,35)/t21-,25+/m0/s1
InChIKeyNDRMBCNSTDAADS-SQJMNOBHSA-N
MW534.92 g/mol
LogP4.68
Rot. Bonds8

About (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10840047) has the molecular formula C26H22ClF3N2O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID10840047
Molecular FormulaC26H22ClF3N2O5
Molecular Weight534.92 g/mol
Exact Mass534.12
IUPAC Name(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESC[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1Cl)C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O5/c1-25(37,26(28,29)30)24(36)32-20-12-11-18(14-19(20)27)22(33)31-21(23(34)35)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,14,21,37H,13H2,1H3,(H,31,33)(H,32,36)(H,34,35)/t21-,25+/m0/s1
InChIKeyNDRMBCNSTDAADS-SQJMNOBHSA-N
XLogP4.68
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.92
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10840047) is (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is C[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1Cl)C(F)(F)F.
What is the InChIKey of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is NDRMBCNSTDAADS-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H22ClF3N2O5/c1-25(37,26(28,29)30)24(36)32-20-12-11-18(14-19(20)27)22(33)31-21(23(34)35)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12,14,21,37H,13H2,1H3,(H,31,33)(H,32,36)(H,34,35)/t21-,25+/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 534.92 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10840047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).