prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate

C15H21NO4S — CID 139807925

IUPACprop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate
SMILESC=CCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1)[C@@H](C)CC
InChIInChI=1S/C15H21NO4S/c1-4-11-20-15(17)14(12(3)5-2)16-21(18,19)13-9-7-6-8-10-13/h4,6-10,12,14,16H,1,5,11H2,2-3H3/t12-,14-/m0/s1
InChIKeyDKFGPDQDDHTWIM-JSGCOSHPSA-N
MW311.40 g/mol
LogP2.11
Rot. Bonds8

About prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate

prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate (PubChem CID 139807925) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate
PubChem CID139807925
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameprop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate
SMILESC=CCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1)[C@@H](C)CC
InChIInChI=1S/C15H21NO4S/c1-4-11-20-15(17)14(12(3)5-2)16-21(18,19)13-9-7-6-8-10-13/h4,6-10,12,14,16H,1,5,11H2,2-3H3/t12-,14-/m0/s1
InChIKeyDKFGPDQDDHTWIM-JSGCOSHPSA-N
XLogP2.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-amino-2-(benzenesulfonamido)-3-methylbutanoic acid;hydrochloride
CID 141092431
(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173826
methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate
CID 70080026
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-phenylphenyl)pentanamide
CID 126005006
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate?
The IUPAC name of prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate (CID 139807925) is prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate.
What is the SMILES notation for prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate?
The canonical SMILES for prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate is C=CCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1)[C@@H](C)CC.
What is the InChIKey of prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate?
The InChIKey is DKFGPDQDDHTWIM-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-11-20-15(17)14(12(3)5-2)16-21(18,19)13-9-7-6-8-10-13/h4,6-10,12,14,16H,1,5,11H2,2-3H3/t12-,14-/m0/s1.
What are the key properties of prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate?
prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate has a molecular weight of 311.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate is sourced from PubChem (CID 139807925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).