(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate

C13H17N2O5S- — CID 7314858

IUPAC(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate
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)/p-1/t12-/m1/s1
InChIKeyDSOOEHVNCNKAPL-GFCCVEGCSA-M
MW313.36 g/mol
LogP-0.30
Rot. Bonds6

About (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate

(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 7314858) has the molecular formula C13H17N2O5S- and a molecular weight of 313.36 g/mol. Its IUPAC name is (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID7314858
Molecular FormulaC13H17N2O5S-
Molecular Weight313.36 g/mol
Exact Mass313.09
IUPAC Name(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate
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)/p-1/t12-/m1/s1
InChIKeyDSOOEHVNCNKAPL-GFCCVEGCSA-M
XLogP-0.30
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2325636
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2R,3R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylpentanoate
CID 7448572
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(2R)-2-acetamido-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 9219372
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
CID 3113473
N-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]acetamide
CID 39086802
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-2-phenylacetate
CID 6942072
(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 6936085
N-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]acetamide
CID 730422
N-[4-[[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propyl]sulfamoyl]phenyl]acetamide
CID 2179183

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate (CID 7314858) is (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc1.
What is the InChIKey of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is DSOOEHVNCNKAPL-GFCCVEGCSA-M. 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)/p-1/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate?
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 313.36 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 7314858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).