prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate

C17H22N2O6S — CID 102087105

IUPACprop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](CNS(=O)(=O)c1ccc(C)cc1)C(=O)OCC=C
InChIInChI=1S/C17H22N2O6S/c1-4-10-24-16(20)15(19-17(21)25-11-5-2)12-18-26(22,23)14-8-6-13(3)7-9-14/h4-9,15,18H,1-2,10-12H2,3H3,(H,19,21)/t15-/m0/s1
InChIKeyZTEIIIDIMNMXKJ-HNNXBMFYSA-N
MW382.44 g/mol
LogP1.28
Rot. Bonds10

About prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate

prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 102087105) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID102087105
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Nameprop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](CNS(=O)(=O)c1ccc(C)cc1)C(=O)OCC=C
InChIInChI=1S/C17H22N2O6S/c1-4-10-24-16(20)15(19-17(21)25-11-5-2)12-18-26(22,23)14-8-6-13(3)7-9-14/h4-9,15,18H,1-2,10-12H2,3H3,(H,19,21)/t15-/m0/s1
InChIKeyZTEIIIDIMNMXKJ-HNNXBMFYSA-N
XLogP1.28
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-3-prop-2-enoxypropyl)-4-methylbenzenesulfonamide
CID 71419925
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
N'-hydroxy-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanimidamide
CID 76953347
(2R)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-prop-2-enoxypropanamide
CID 94782590
4-(4-methylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 70038697
(3R)-3-[(4-methoxyphenyl)sulfonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645675
prop-2-enyl N-[(2R)-3-acetamido-2-(4-methylphenyl)propyl]carbamate
CID 25270369
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate
CID 134971085
prop-2-enyl (2S)-3-[[(2R)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxopropyl]-[(4-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 102492987
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129
[(Z)-but-2-enyl] 2-[(4-bromophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 163919873

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate (CID 102087105) is prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)N[C@@H](CNS(=O)(=O)c1ccc(C)cc1)C(=O)OCC=C.
What is the InChIKey of prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is ZTEIIIDIMNMXKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-4-10-24-16(20)15(19-17(21)25-11-5-2)12-18-26(22,23)14-8-6-13(3)7-9-14/h4-9,15,18H,1-2,10-12H2,3H3,(H,19,21)/t15-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate?
prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 382.44 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 102087105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).