(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C26H28N2O5S — CID 69493089

IUPAC(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H28N2O5S/c1-19-13-15-22(16-14-19)34(32,33)28(2)24(18-21-11-7-4-8-12-21)25(29)27-23(26(30)31)17-20-9-5-3-6-10-20/h3-16,23-24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t23-,24-/m0/s1
InChIKeyBPHQIDMHBIVNNE-ZEQRLZLVSA-N
MW480.59 g/mol
LogP3.04
Rot. Bonds10

About (2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 69493089) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID69493089
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H28N2O5S/c1-19-13-15-22(16-14-19)34(32,33)28(2)24(18-21-11-7-4-8-12-21)25(29)27-23(26(30)31)17-20-9-5-3-6-10-20/h3-16,23-24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t23-,24-/m0/s1
InChIKeyBPHQIDMHBIVNNE-ZEQRLZLVSA-N
XLogP3.04
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 67737076
(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20582824
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 69493089) is (2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is BPHQIDMHBIVNNE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-19-13-15-22(16-14-19)34(32,33)28(2)24(18-21-11-7-4-8-12-21)25(29)27-23(26(30)31)17-20-9-5-3-6-10-20/h3-16,23-24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 480.59 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 69493089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).