2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid

C17H21NO5S — CID 166109096

IUPAC2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid
SMILESCCOC(=O)/C(=C/c1ccccc1)CSCC(NC(C)=O)C(=O)O
InChIInChI=1S/C17H21NO5S/c1-3-23-17(22)14(9-13-7-5-4-6-8-13)10-24-11-15(16(20)21)18-12(2)19/h4-9,15H,3,10-11H2,1-2H3,(H,18,19)(H,20,21)/b14-9+
InChIKeyKRVWPWMYVOOMSH-NTEUORMPSA-N
MW351.42 g/mol
LogP1.96
Rot. Bonds9

About 2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid

2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid (PubChem CID 166109096) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid
PubChem CID166109096
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid
SMILESCCOC(=O)/C(=C/c1ccccc1)CSCC(NC(C)=O)C(=O)O
InChIInChI=1S/C17H21NO5S/c1-3-23-17(22)14(9-13-7-5-4-6-8-13)10-24-11-15(16(20)21)18-12(2)19/h4-9,15H,3,10-11H2,1-2H3,(H,18,19)(H,20,21)/b14-9+
InChIKeyKRVWPWMYVOOMSH-NTEUORMPSA-N
XLogP1.96
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
CID 139256365
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate
CID 102149572
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid (CID 166109096) is 2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid is CCOC(=O)/C(=C/c1ccccc1)CSCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid?
The InChIKey is KRVWPWMYVOOMSH-NTEUORMPSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-23-17(22)14(9-13-7-5-4-6-8-13)10-24-11-15(16(20)21)18-12(2)19/h4-9,15H,3,10-11H2,1-2H3,(H,18,19)(H,20,21)/b14-9+.
What are the key properties of 2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid?
2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid has a molecular weight of 351.42 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 166109096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).