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

C13H17NO4S — CID 15548255

IUPAC(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESC=Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H17NO4S/c1-4-10-5-7-11(8-6-10)19(17,18)14-12(9(2)3)13(15)16/h4-9,12,14H,1H2,2-3H3,(H,15,16)/t12-/m0/s1
InChIKeyHTBYZUGOVKPWRV-LBPRGKRZSA-N
MW283.35 g/mol
LogP1.72
Rot. Bonds6

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

(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 15548255) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID15548255
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESC=Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H17NO4S/c1-4-10-5-7-11(8-6-10)19(17,18)14-12(9(2)3)13(15)16/h4-9,12,14H,1H2,2-3H3,(H,15,16)/t12-/m0/s1
InChIKeyHTBYZUGOVKPWRV-LBPRGKRZSA-N
XLogP1.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 6936085
(2R)-2-[(4-formylphenyl)sulfonylamino]propanoic acid
CID 89012126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 15548255) is (2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid is C=Cc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is HTBYZUGOVKPWRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-4-10-5-7-11(8-6-10)19(17,18)14-12(9(2)3)13(15)16/h4-9,12,14H,1H2,2-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 15548255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).