(2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid

C24H21Cl2NO6S — CID 142683718

IUPAC(2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid
SMILESC[C@H](c1ccccc1)[C@](Cl)(C(=O)O)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21Cl2NO6S/c1-16(17-5-3-2-4-6-17)24(26,23(30)31)27(15-22(28)29)34(32,33)21-13-9-19(10-14-21)18-7-11-20(25)12-8-18/h2-14,16H,15H2,1H3,(H,28,29)(H,30,31)/t16-,24-/m1/s1
InChIKeyJVMAVIXHEAOJKN-VOIUYBSRSA-N
MW522.41 g/mol
LogP4.91
Rot. Bonds9

About (2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid

(2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid (PubChem CID 142683718) has the molecular formula C24H21Cl2NO6S and a molecular weight of 522.41 g/mol. Its IUPAC name is (2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid
PubChem CID142683718
Molecular FormulaC24H21Cl2NO6S
Molecular Weight522.41 g/mol
Exact Mass521.05
IUPAC Name(2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid
SMILESC[C@H](c1ccccc1)[C@](Cl)(C(=O)O)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21Cl2NO6S/c1-16(17-5-3-2-4-6-17)24(26,23(30)31)27(15-22(28)29)34(32,33)21-13-9-19(10-14-21)18-7-11-20(25)12-8-18/h2-14,16H,15H2,1H3,(H,28,29)(H,30,31)/t16-,24-/m1/s1
InChIKeyJVMAVIXHEAOJKN-VOIUYBSRSA-N
XLogP4.91
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide
CID 7062742
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2271201
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3458879
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(1-phenylethyl)acetamide
CID 2878766
N-[(2R)-butan-2-yl]-4-chloro-N-[(3R)-3-phenylbutyl]benzenesulfonamide
CID 124567549
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(2R)-2-phenylpropyl]acetamide
CID 125058144
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(1-phenylethyl)acetamide
CID 2918788
2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid
CID 60828470
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
4-chloro-N-methyl-N-phenacylbenzenesulfonamide
CID 58597544

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid?
The IUPAC name of (2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid (CID 142683718) is (2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid.
What is the SMILES notation for (2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid?
The canonical SMILES for (2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid is C[C@H](c1ccccc1)[C@](Cl)(C(=O)O)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid?
The InChIKey is JVMAVIXHEAOJKN-VOIUYBSRSA-N. The full InChI is InChI=1S/C24H21Cl2NO6S/c1-16(17-5-3-2-4-6-17)24(26,23(30)31)27(15-22(28)29)34(32,33)21-13-9-19(10-14-21)18-7-11-20(25)12-8-18/h2-14,16H,15H2,1H3,(H,28,29)(H,30,31)/t16-,24-/m1/s1.
What are the key properties of (2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid?
(2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid has a molecular weight of 522.41 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-chloro-3-phenylbutanoic acid is sourced from PubChem (CID 142683718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).