(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid

C14H19NO5S — CID 79009473

IUPAC(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-10(2)13(14(17)18)15-12(16)8-9-21(19,20)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/m1/s1
InChIKeyLFFBZIPZTWPWBY-CYBMUJFWSA-N
MW313.37 g/mol
LogP1.08
Rot. Bonds7

About (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid

(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid (PubChem CID 79009473) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
PubChem CID79009473
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-10(2)13(14(17)18)15-12(16)8-9-21(19,20)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/m1/s1
InChIKeyLFFBZIPZTWPWBY-CYBMUJFWSA-N
XLogP1.08
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125
3-(benzenesulfonyl)-N-benzhydrylpropanamide
CID 17310061
2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid
CID 81085149
N-(2-methyl-1-phenylpropyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 18200681
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137608
1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
CID 174536151
3-(benzenesulfonyl)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]propanamide
CID 9366803
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid
CID 119369259
benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
CID 155703471
3-(4-methylphenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 9164941

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid (CID 79009473) is (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is LFFBZIPZTWPWBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(2)13(14(17)18)15-12(16)8-9-21(19,20)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid?
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 313.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79009473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).