methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate

C11H21NO4S — CID 155368881

IUPACmethyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate
SMILESCOC(=O)CSC[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4S/c1-8(6-17-7-9(13)15-5)12-10(14)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1
InChIKeyWCKVHHBCLASEQB-QMMMGPOBSA-N
MW263.36 g/mol
LogP1.81
Rot. Bonds5

About methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate

methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate (PubChem CID 155368881) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate
PubChem CID155368881
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate
SMILESCOC(=O)CSC[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4S/c1-8(6-17-7-9(13)15-5)12-10(14)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1
InChIKeyWCKVHHBCLASEQB-QMMMGPOBSA-N
XLogP1.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
CID 155368854
tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate
CID 130294561
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate
CID 91870544
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate?
The IUPAC name of methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate (CID 155368881) is methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate is COC(=O)CSC[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate?
The InChIKey is WCKVHHBCLASEQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-8(6-17-7-9(13)15-5)12-10(14)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate?
methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate has a molecular weight of 263.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate is sourced from PubChem (CID 155368881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).