(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid

C13H17NO5S — CID 29276801

IUPAC(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C13H17NO5S/c1-8(2)12(13(16)17)14-20(18,19)11-6-4-5-10(7-11)9(3)15/h4-8,12,14H,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyIFWSVUPFAHVBBV-GFCCVEGCSA-N
MW299.35 g/mol
LogP1.28
Rot. Bonds6

About (2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 29276801) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID29276801
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C13H17NO5S/c1-8(2)12(13(16)17)14-20(18,19)11-6-4-5-10(7-11)9(3)15/h4-8,12,14H,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyIFWSVUPFAHVBBV-GFCCVEGCSA-N
XLogP1.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-acetylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43080124
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
2-[[3-[ethyl(methyl)carbamoyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122067792
(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid
CID 28538089
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
2-[(3-acetylphenyl)sulfonylamino]hexanoic acid
CID 43386720
3-acetyl-N-hexan-2-ylbenzenesulfonamide
CID 62200637
3-acetyl-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 51169549

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 29276801) is (2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid is CC(=O)c1cccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is IFWSVUPFAHVBBV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-8(2)12(13(16)17)14-20(18,19)11-6-4-5-10(7-11)9(3)15/h4-8,12,14H,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 29276801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).