(2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid

C18H21NO4S — CID 10569678

IUPAC(2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C18H21NO4S/c1-12(2)17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-13(3)5-7-14/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyMZIZOOUSSMSGAV-KRWDZBQOSA-N
MW347.44 g/mol
LogP3.05
Rot. Bonds6

About (2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 10569678) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid
PubChem CID10569678
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C18H21NO4S/c1-12(2)17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-13(3)5-7-14/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyMZIZOOUSSMSGAV-KRWDZBQOSA-N
XLogP3.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid (CID 10569678) is (2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid is Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is MZIZOOUSSMSGAV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12(2)17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-13(3)5-7-14/h4-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 10569678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).