(2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid

C18H21NO4S2 — CID 10785969

IUPAC(2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid
SMILESCSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C18H21NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyJDHBSANRAFEDMI-QGZVFWFLSA-N
MW379.50 g/mol
LogP3.46
Rot. Bonds7

About (2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 10785969) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid
PubChem CID10785969
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name(2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid
SMILESCSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C18H21NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyJDHBSANRAFEDMI-QGZVFWFLSA-N
XLogP3.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Phenylphenyl)sulfonylamino]pentanedioic acid
CID 644601
(R)-2-(4'-bromo-biphenyl-4-sulfonyl-amino)-3-methyl-butyric acid
CID 9918908
N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
(S)-2-(4'-Bromo-[1,1'-biphenyl]-4-ylsulfonamido)-3-methylbutanoic acid
CID 9887870
alpha-arylsulfonylamino carboxylate 2R
CID 10549609
Biphenylsulfonamide carboxylate, 9
CID 24901479
2-[[1,1'-Biphenyl]-4-sulfonamido]-3-methylbutanoic acid
CID 24936382
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
Nsc339916
CID 334514
2-(4-Methylbenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
CID 590445
N-(biphenyl-4-ylsulfonyl)-D-leucine
CID 25271580
(2R)-2-[(4-phenylphenyl)sulfonylamino]pentanedioic acid
CID 7257957

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid (CID 10785969) is (2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid is CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is JDHBSANRAFEDMI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 379.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 10785969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).