ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H27NO4S2 — CID 135013366

IUPACethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CSSC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO4S2/c1-8-18-11(16)10(9-20-21-14(5,6)7)15-12(17)19-13(2,3)4/h10H,8-9H2,1-7H3,(H,15,17)
InChIKeyYBAASAWYGMHJIO-UHFFFAOYSA-N
MW337.51 g/mol
LogP3.62
Rot. Bonds6

About ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135013366) has the molecular formula C14H27NO4S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135013366
Molecular FormulaC14H27NO4S2
Molecular Weight337.51 g/mol
Exact Mass337.14
IUPAC Nameethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CSSC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO4S2/c1-8-18-11(16)10(9-20-21-14(5,6)7)15-12(17)19-13(2,3)4/h10H,8-9H2,1-7H3,(H,15,17)
InChIKeyYBAASAWYGMHJIO-UHFFFAOYSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
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 (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135013366) is ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(CSSC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YBAASAWYGMHJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S2/c1-8-18-11(16)10(9-20-21-14(5,6)7)15-12(17)19-13(2,3)4/h10H,8-9H2,1-7H3,(H,15,17).
What are the key properties of ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 337.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135013366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).