(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

C23H23NO4S — CID 11825728

IUPAC(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H23NO4S/c1-18-12-14-21(15-13-18)29(27,28)24(17-20-10-6-3-7-11-20)22(23(25)26)16-19-8-4-2-5-9-19/h2-15,22H,16-17H2,1H3,(H,25,26)/t22-/m0/s1
InChIKeyGVSLSAXYOQOAIY-QFIPXVFZSA-N
MW409.51 g/mol
LogP3.88
Rot. Bonds8

About (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 11825728) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID11825728
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H23NO4S/c1-18-12-14-21(15-13-18)29(27,28)24(17-20-10-6-3-7-11-20)22(23(25)26)16-19-8-4-2-5-9-19/h2-15,22H,16-17H2,1H3,(H,25,26)/t22-/m0/s1
InChIKeyGVSLSAXYOQOAIY-QFIPXVFZSA-N
XLogP3.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 67737076
N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
CID 14811520
N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
CID 10971835
(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 69075397
2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate
CID 57373221
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
CID 10896283
N-benzyl-4-methyl-N-(1-phenylprop-2-enyl)benzenesulfonamide
CID 72966793
N-benzyl-4-methyl-N-pent-1-en-3-ylbenzenesulfonamide
CID 23726775
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 11825728) is (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is GVSLSAXYOQOAIY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-18-12-14-21(15-13-18)29(27,28)24(17-20-10-6-3-7-11-20)22(23(25)26)16-19-8-4-2-5-9-19/h2-15,22H,16-17H2,1H3,(H,25,26)/t22-/m0/s1.
What are the key properties of (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 409.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11825728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).