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

C13H18N2O5S — CID 773550

IUPAC(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H18N2O5S/c1-8(2)12(13(17)18)15-21(19,20)11-6-4-10(5-7-11)14-9(3)16/h4-8,12,15H,1-3H3,(H,14,16)(H,17,18)/t12-/m0/s1
InChIKeyDSOOEHVNCNKAPL-LBPRGKRZSA-N
MW314.36 g/mol
LogP1.03
Rot. Bonds6

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

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 773550) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID773550
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H18N2O5S/c1-8(2)12(13(17)18)15-21(19,20)11-6-4-10(5-7-11)14-9(3)16/h4-8,12,15H,1-3H3,(H,14,16)(H,17,18)/t12-/m0/s1
InChIKeyDSOOEHVNCNKAPL-LBPRGKRZSA-N
XLogP1.03
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate
CID 7314858
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
(2R,3R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2325636
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
2-[2-[(4-acetamidophenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119224998
(2R)-2-acetamido-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 9219372
(2R,3R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylpentanoate
CID 7448572
N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
CID 3113473
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid
CID 119208731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid (CID 773550) is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid is CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is DSOOEHVNCNKAPL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8(2)12(13(17)18)15-21(19,20)11-6-4-10(5-7-11)14-9(3)16/h4-8,12,15H,1-3H3,(H,14,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 314.36 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 773550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).