(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate

C14H15NO6S-2 — CID 6936085

IUPAC(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C14H17NO6S/c1-9(2)13(14(18)19)15-22(20,21)11-6-3-10(4-7-11)5-8-12(16)17/h3-9,13,15H,1-2H3,(H,16,17)(H,18,19)/p-2/b8-5+/t13-/m1/s1
InChIKeyQLQQYAUXJOGXED-OQHXTRMZSA-L
MW325.34 g/mol
LogP-1.50
Rot. Bonds7

About (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate

(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 6936085) has the molecular formula C14H15NO6S-2 and a molecular weight of 325.34 g/mol. Its IUPAC name is (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID6936085
Molecular FormulaC14H15NO6S-2
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C14H17NO6S/c1-9(2)13(14(18)19)15-22(20,21)11-6-3-10(4-7-11)5-8-12(16)17/h3-9,13,15H,1-2H3,(H,16,17)(H,18,19)/p-2/b8-5+/t13-/m1/s1
InChIKeyQLQQYAUXJOGXED-OQHXTRMZSA-L
XLogP-1.50
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate
CID 7314858
(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate
CID 2241578
(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 15548255
(2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate
CID 7811833
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
2-hydroxypropanoate;(E)-3-phenylprop-2-enoate
CID 21183403
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
2-[(4-hydroxyphenyl)sulfonylamino]-3-methylbutanamide
CID 106346489
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate (CID 6936085) is (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate is CC(C)[C@@H](NS(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is QLQQYAUXJOGXED-OQHXTRMZSA-L. The full InChI is InChI=1S/C14H17NO6S/c1-9(2)13(14(18)19)15-22(20,21)11-6-3-10(4-7-11)5-8-12(16)17/h3-9,13,15H,1-2H3,(H,16,17)(H,18,19)/p-2/b8-5+/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate?
(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 325.34 g/mol, XLogP of -1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 6936085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).