(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

C34H27ClN2O6S — CID 58717528

IUPAC(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Cl)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H27ClN2O6S/c35-25-19-20-30(37-44(41,42)27-11-5-2-6-12-27)29(22-25)33(38)36-31(34(39)40)21-23-15-17-24(18-16-23)28-13-7-8-14-32(28)43-26-9-3-1-4-10-26/h1-20,22,31,37H,21H2,(H,36,38)(H,39,40)/t31-/m0/s1
InChIKeyFZTUZSTWRRZESB-HKBQPEDESA-N
MW627.12 g/mol
LogP7.03
Rot. Bonds11

About (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (PubChem CID 58717528) has the molecular formula C34H27ClN2O6S and a molecular weight of 627.12 g/mol. Its IUPAC name is (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
PubChem CID58717528
Molecular FormulaC34H27ClN2O6S
Molecular Weight627.12 g/mol
Exact Mass626.13
IUPAC Name(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Cl)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H27ClN2O6S/c35-25-19-20-30(37-44(41,42)27-11-5-2-6-12-27)29(22-25)33(38)36-31(34(39)40)21-23-15-17-24(18-16-23)28-13-7-8-14-32(28)43-26-9-3-1-4-10-26/h1-20,22,31,37H,21H2,(H,36,38)(H,39,40)/t31-/m0/s1
InChIKeyFZTUZSTWRRZESB-HKBQPEDESA-N
XLogP7.03
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.12
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid with MolForge

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Related Compounds

2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
CID 67555761
(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717979
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
methyl 2-[[5-chloro-2-(4-methylsulfanylanilino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68867633
(2S)-2-[[5-bromo-2-(naphthalene-2-carbonylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717865
(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717538
methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68862040
(2S)-2-[[3,5-dichloro-2-(2-methylbutylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717727
(2S)-2-[[5-bromo-2-(cyclopropylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717597
(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid
CID 58717951
(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (CID 58717528) is (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)O)c1cc(Cl)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The InChIKey is FZTUZSTWRRZESB-HKBQPEDESA-N. The full InChI is InChI=1S/C34H27ClN2O6S/c35-25-19-20-30(37-44(41,42)27-11-5-2-6-12-27)29(22-25)33(38)36-31(34(39)40)21-23-15-17-24(18-16-23)28-13-7-8-14-32(28)43-26-9-3-1-4-10-26/h1-20,22,31,37H,21H2,(H,36,38)(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid has a molecular weight of 627.12 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 58717528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).