methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate

C15H23NO4S2 — CID 177307560

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC(C)c1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4S2/c1-10(12-7-6-8-21-12)22-9-11(13(17)19-5)16-14(18)20-15(2,3)4/h6-8,10-11H,9H2,1-5H3,(H,16,18)/t10?,11-/m0/s1
InChIKeyOSBJLRIPBBZETQ-DTIOYNMSSA-N
MW345.49 g/mol
LogP3.61
Rot. Bonds6

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate (PubChem CID 177307560) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate
PubChem CID177307560
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC(C)c1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4S2/c1-10(12-7-6-8-21-12)22-9-11(13(17)19-5)16-14(18)20-15(2,3)4/h6-8,10-11H,9H2,1-5H3,(H,16,18)/t10?,11-/m0/s1
InChIKeyOSBJLRIPBBZETQ-DTIOYNMSSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-t-butoxycarbonyl-S-[2-nitro-1-(2-thienyl)ethyl]-L-cysteine
CID 13877862
Methyl (r)-2-[(tert.-butyloxy)carbonylamino]-3-(2-thienyl)propanoate
CID 59745629
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522483
2-tert-Butoxycarbonylamino-3-(4-fluoro-phenylsulfanyl)-propionic Acid Methyl Ester
CID 69853553
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylsulfanylpropanoate
CID 21573435
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate
CID 21573436
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylsulfanylpropanoate
CID 102215995
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate
CID 102215996
methyl (2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoate
CID 122401085
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 7017897
(S)-2-((tert-Butoxycarbonyl)amino)-3-(phenylthio)propanoic acid
CID 10827861
methyl (2R)-2-(methoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 11780565

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate (CID 177307560) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate is COC(=O)[C@H](CSC(C)c1cccs1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate?
The InChIKey is OSBJLRIPBBZETQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-10(12-7-6-8-21-12)22-9-11(13(17)19-5)16-14(18)20-15(2,3)4/h6-8,10-11H,9H2,1-5H3,(H,16,18)/t10?,11-/m0/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate has a molecular weight of 345.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate is sourced from PubChem (CID 177307560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).