ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate

C11H21NO4S — CID 89022620

IUPACethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
SMILESCCOC(=O)[C@@H](CSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4S/c1-6-15-9(13)8(7-17-5)12-10(14)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m1/s1
InChIKeyWPBLWRYGNGMKJS-MRVPVSSYSA-N
MW263.36 g/mol
LogP1.81
Rot. Bonds5

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate (PubChem CID 89022620) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
PubChem CID89022620
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
SMILESCCOC(=O)[C@@H](CSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4S/c1-6-15-9(13)8(7-17-5)12-10(14)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m1/s1
InChIKeyWPBLWRYGNGMKJS-MRVPVSSYSA-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

ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
ethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 163278641

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate (CID 89022620) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate is CCOC(=O)[C@@H](CSC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate?
The InChIKey is WPBLWRYGNGMKJS-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-6-15-9(13)8(7-17-5)12-10(14)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m1/s1.
What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate?
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate 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 ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 89022620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).