methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H25NO5S — CID 70867604

IUPACmethyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSC1(C)CCC(=O)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5S/c1-14(2,3)21-13(19)16-11(12(18)20-5)9-22-15(4)7-6-10(17)8-15/h11H,6-9H2,1-5H3,(H,16,19)/t11-,15?/m0/s1
InChIKeyTZWQUJZLUZILLI-VPHXOMNUSA-N
MW331.43 g/mol
LogP2.30
Rot. Bonds5

About methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 70867604) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID70867604
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Namemethyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSC1(C)CCC(=O)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5S/c1-14(2,3)21-13(19)16-11(12(18)20-5)9-22-15(4)7-6-10(17)8-15/h11H,6-9H2,1-5H3,(H,16,19)/t11-,15?/m0/s1
InChIKeyTZWQUJZLUZILLI-VPHXOMNUSA-N
XLogP2.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

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 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102597744
methyl (2R)-3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233648
methyl 3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233636
cyclopent-2-en-1-one;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxocyclopentyl)sulfanylpropanoate
CID 157149749
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 70867604) is methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSC1(C)CCC(=O)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is TZWQUJZLUZILLI-VPHXOMNUSA-N. The full InChI is InChI=1S/C15H25NO5S/c1-14(2,3)21-13(19)16-11(12(18)20-5)9-22-15(4)7-6-10(17)8-15/h11H,6-9H2,1-5H3,(H,16,19)/t11-,15?/m0/s1.
What are the key properties of methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 331.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1-methyl-3-oxocyclopentyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 70867604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).