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

C15H23NO4S2 — CID 102215996

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCCc1ccsc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4S2/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-22-8-6-11-5-7-21-9-11/h5,7,9,12H,6,8,10H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyTWQZLBCOBJAYHG-LBPRGKRZSA-N
MW345.49 g/mol
LogP3.09
Rot. Bonds7

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

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate (PubChem CID 102215996) 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-(2-thiophen-3-ylethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate
PubChem CID102215996
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCCc1ccsc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4S2/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-22-8-6-11-5-7-21-9-11/h5,7,9,12H,6,8,10H2,1-4H3,(H,16,18)/t12-/m0/s1
InChIKeyTWQZLBCOBJAYHG-LBPRGKRZSA-N
XLogP3.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
Butyl ((2-(thiophen-3-yl)ethoxy)carbonyl)glycinate
CID 101997180
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylsulfanylpropanoate
CID 102215995
N-t-butoxycarbonyl-S-[2-nitro-1-(3-thienyl)ethyl]-L-cysteine
CID 13877864
S-[2-Amino-1-(3-thienyl)ethyl]-N-t-butoxycarbonyl-L-cysteine
CID 13877870
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate
CID 20624277
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylpent-4-ynoate
CID 21252918
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate
CID 59926837
Boc-3Thi-Ala-OEt
CID 70478633
(2R)-3-(2-amino-2-thiophen-3-ylethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70495216
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethoxy)propanoic acid
CID 71342768

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate (CID 102215996) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate is COC(=O)[C@H](CSCCc1ccsc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate?
The InChIKey is TWQZLBCOBJAYHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-22-8-6-11-5-7-21-9-11/h5,7,9,12H,6,8,10H2,1-4H3,(H,16,18)/t12-/m0/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-thiophen-3-ylethylsulfanyl)propanoate has a molecular weight of 345.49 g/mol, XLogP of 3.09, 7 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-(2-thiophen-3-ylethylsulfanyl)propanoate is sourced from PubChem (CID 102215996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).