cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate

C19H29NO6S — CID 157149749

IUPACcyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC1CCC(=O)C1)NC(=O)OC(C)(C)C.O=C1C=CCC1
InChIInChI=1S/C14H23NO5S.C5H6O/c1-14(2,3)20-13(18)15-11(12(17)19-4)8-21-10-6-5-9(16)7-10;6-5-3-1-2-4-5/h10-11H,5-8H2,1-4H3,(H,15,18);1,3H,2,4H2/t10?,11-;/m0./s1
InChIKeyALCSCQHFPKTWKK-GQNCZFCYSA-N
MW399.51 g/mol
LogP2.81
Rot. Bonds5

About cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate

cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate (PubChem CID 157149749) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate.

Molecular Properties

Compound Namecyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate
PubChem CID157149749
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Namecyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC1CCC(=O)C1)NC(=O)OC(C)(C)C.O=C1C=CCC1
InChIInChI=1S/C14H23NO5S.C5H6O/c1-14(2,3)20-13(18)15-11(12(17)19-4)8-21-10-6-5-9(16)7-10;6-5-3-1-2-4-5/h10-11H,5-8H2,1-4H3,(H,15,18);1,3H,2,4H2/t10?,11-;/m0./s1
InChIKeyALCSCQHFPKTWKK-GQNCZFCYSA-N
XLogP2.81
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-3-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10238602
methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
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CID 130394575
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
CID 58911914
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2R)-3-[4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102105722
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
methyl 3-(cyclopentylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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CID 163244794

Frequently Asked Questions

What is the IUPAC name of cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate?
The IUPAC name of cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate (CID 157149749) is cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate.
What is the SMILES notation for cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate?
The canonical SMILES for cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate is COC(=O)[C@H](CSC1CCC(=O)C1)NC(=O)OC(C)(C)C.O=C1C=CCC1.
What is the InChIKey of cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate?
The InChIKey is ALCSCQHFPKTWKK-GQNCZFCYSA-N. The full InChI is InChI=1S/C14H23NO5S.C5H6O/c1-14(2,3)20-13(18)15-11(12(17)19-4)8-21-10-6-5-9(16)7-10;6-5-3-1-2-4-5/h10-11H,5-8H2,1-4H3,(H,15,18);1,3H,2,4H2/t10?,11-;/m0./s1.
What are the key properties of cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate?
cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate has a molecular weight of 399.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate is sourced from PubChem (CID 157149749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).