methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate

C12H20N2O8S2 — CID 20653696

IUPACmethyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)NC(CSSC[C@H](NC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20N2O8S2/c1-19-9(15)7(13-11(17)21-3)5-23-24-6-8(10(16)20-2)14-12(18)22-4/h7-8H,5-6H2,1-4H3,(H,13,17)(H,14,18)/t7-,8?/m0/s1
InChIKeyQXRUSXVGIOEWBT-JAMMHHFISA-N
MW384.43 g/mol
LogP0.16
Rot. Bonds9

About methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate

methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate (PubChem CID 20653696) has the molecular formula C12H20N2O8S2 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
PubChem CID20653696
Molecular FormulaC12H20N2O8S2
Molecular Weight384.43 g/mol
Exact Mass384.07
IUPAC Namemethyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)NC(CSSC[C@H](NC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20N2O8S2/c1-19-9(15)7(13-11(17)21-3)5-23-24-6-8(10(16)20-2)14-12(18)22-4/h7-8H,5-6H2,1-4H3,(H,13,17)(H,14,18)/t7-,8?/m0/s1
InChIKeyQXRUSXVGIOEWBT-JAMMHHFISA-N
XLogP0.16
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate
CID 90381122
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
CID 57341762
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
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 (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate
CID 53379536
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
methyl 4-chloro-2-(methoxycarbonylamino)butanoate
CID 175350926
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
CID 157135893

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate (CID 20653696) is methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate is COC(=O)NC(CSSC[C@H](NC(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is QXRUSXVGIOEWBT-JAMMHHFISA-N. The full InChI is InChI=1S/C12H20N2O8S2/c1-19-9(15)7(13-11(17)21-3)5-23-24-6-8(10(16)20-2)14-12(18)22-4/h7-8H,5-6H2,1-4H3,(H,13,17)(H,14,18)/t7-,8?/m0/s1.
What are the key properties of methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate?
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 384.43 g/mol, XLogP of 0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 20653696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).