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

C11H21NO4S2 — CID 131735611

IUPACmethyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H21NO4S2/c1-6-17-18-7-8(9(13)15-5)12-10(14)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1
InChIKeyCFFIHGXUMIJGOQ-QMMMGPOBSA-N
MW295.43 g/mol
LogP2.45
Rot. Bonds6

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

methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 131735611) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID131735611
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC Namemethyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H21NO4S2/c1-6-17-18-7-8(9(13)15-5)12-10(14)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1
InChIKeyCFFIHGXUMIJGOQ-QMMMGPOBSA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
methyl (2R)-3-[(4-bromophenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134258000
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 131735611) is methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CFFIHGXUMIJGOQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-6-17-18-7-8(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 (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 295.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 131735611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).