methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate

C13H19NO4S2 — CID 175190281

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate
SMILESCOC(=O)C(CSc1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S2/c1-13(2,3)18-12(16)14-9(11(15)17-4)8-20-10-6-5-7-19-10/h5-7,9H,8H2,1-4H3,(H,14,16)
InChIKeyDNHDWOBTQLSJOR-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate (PubChem CID 175190281) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate
PubChem CID175190281
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate
SMILESCOC(=O)C(CSc1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S2/c1-13(2,3)18-12(16)14-9(11(15)17-4)8-20-10-6-5-7-19-10/h5-7,9H,8H2,1-4H3,(H,14,16)
InChIKeyDNHDWOBTQLSJOR-UHFFFAOYSA-N
XLogP2.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
tert-butyl N-(2-thiophen-2-ylsulfanylethyl)carbamate
CID 140215234
2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetic acid;3-methylthiophene
CID 142843652
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 175180098
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate
CID 175755713
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 175755716
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-thiophen-2-ylethylsulfanyl)propanoate
CID 177307560
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thiophen-2-ylsulfonylamino)propanoate
CID 10642536
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate
CID 10686491

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate (CID 175190281) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate is COC(=O)C(CSc1cccs1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate?
The InChIKey is DNHDWOBTQLSJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-13(2,3)18-12(16)14-9(11(15)17-4)8-20-10-6-5-7-19-10/h5-7,9H,8H2,1-4H3,(H,14,16).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate has a molecular weight of 317.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylsulfanylpropanoate is sourced from PubChem (CID 175190281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).