(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid

C12H17NO5S — CID 1133587

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C12H17NO5S/c1-8(2)11(12(14)15)13-19(16,17)10-6-4-9(18-3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyMMAMULOKFLYVHG-NSHDSACASA-N
MW287.34 g/mol
LogP1.08
Rot. Bonds6

About (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 1133587) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID1133587
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C12H17NO5S/c1-8(2)11(12(14)15)13-19(16,17)10-6-4-9(18-3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyMMAMULOKFLYVHG-NSHDSACASA-N
XLogP1.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid (CID 1133587) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid is COc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is MMAMULOKFLYVHG-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8(2)11(12(14)15)13-19(16,17)10-6-4-9(18-3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 1133587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).