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

C12H17NO4S — CID 2249310

IUPAC(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-9(3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyZYFUNXTYNIYYJI-NSHDSACASA-N
MW271.34 g/mol
LogP1.38
Rot. Bonds5

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

(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 2249310) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID2249310
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-9(3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyZYFUNXTYNIYYJI-NSHDSACASA-N
XLogP1.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.38
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-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid (CID 2249310) is (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is ZYFUNXTYNIYYJI-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-9(3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.38, 5 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-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 2249310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).