methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane

C25H32N2O4S — CID 159055719

IUPACmethyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1.S
InChIInChI=1S/C25H30N2O4.H2S/c1-27(2)23(28)16-9-5-8-11-19-14-10-15-21(17-19)24(29)26-22(25(30)31-3)18-20-12-6-4-7-13-20;/h4,6-8,10-15,17,22H,5,9,16,18H2,1-3H3,(H,26,29);1H2/b11-8-;/t22-;/m0./s1
InChIKeyJXVIMZNQCOQHSB-PDQYNFCZSA-N
MW456.61 g/mol
LogP3.59
Rot. Bonds10

About methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane

methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane (PubChem CID 159055719) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
PubChem CID159055719
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Namemethyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1.S
InChIInChI=1S/C25H30N2O4.H2S/c1-27(2)23(28)16-9-5-8-11-19-14-10-15-21(17-19)24(29)26-22(25(30)31-3)18-20-12-6-4-7-13-20;/h4,6-8,10-15,17,22H,5,9,16,18H2,1-3H3,(H,26,29);1H2/b11-8-;/t22-;/m0./s1
InChIKeyJXVIMZNQCOQHSB-PDQYNFCZSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane?
The IUPAC name of methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane (CID 159055719) is methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane.
What is the SMILES notation for methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane?
The canonical SMILES for methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1.S.
What is the InChIKey of methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane?
The InChIKey is JXVIMZNQCOQHSB-PDQYNFCZSA-N. The full InChI is InChI=1S/C25H30N2O4.H2S/c1-27(2)23(28)16-9-5-8-11-19-14-10-15-21(17-19)24(29)26-22(25(30)31-3)18-20-12-6-4-7-13-20;/h4,6-8,10-15,17,22H,5,9,16,18H2,1-3H3,(H,26,29);1H2/b11-8-;/t22-;/m0./s1.
What are the key properties of methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane?
methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane has a molecular weight of 456.61 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane is sourced from PubChem (CID 159055719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).