methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate

C20H32N2O8S2 — CID 53379536

IUPACmethyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate
SMILESCOC(=O)C(CSSCC(NC(=O)C(=O)CC(C)C)C(=O)OC)NC(=O)C(=O)CC(C)C
InChIInChI=1S/C20H32N2O8S2/c1-11(2)7-15(23)17(25)21-13(19(27)29-5)9-31-32-10-14(20(28)30-6)22-18(26)16(24)8-12(3)4/h11-14H,7-10H2,1-6H3,(H,21,25)(H,22,26)
InChIKeyOVBFXBRVQSEROA-UHFFFAOYSA-N
MW492.62 g/mol
LogP0.91
Rot. Bonds15

About methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate

methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate (PubChem CID 53379536) has the molecular formula C20H32N2O8S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate
PubChem CID53379536
Molecular FormulaC20H32N2O8S2
Molecular Weight492.62 g/mol
Exact Mass492.16
IUPAC Namemethyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate
SMILESCOC(=O)C(CSSCC(NC(=O)C(=O)CC(C)C)C(=O)OC)NC(=O)C(=O)CC(C)C
InChIInChI=1S/C20H32N2O8S2/c1-11(2)7-15(23)17(25)21-13(19(27)29-5)9-31-32-10-14(20(28)30-6)22-18(26)16(24)8-12(3)4/h11-14H,7-10H2,1-6H3,(H,21,25)(H,22,26)
InChIKeyOVBFXBRVQSEROA-UHFFFAOYSA-N
XLogP0.91
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
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
methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
CID 157135893
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
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-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
CID 11017566
CID 11017566
2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid
CID 85408558
methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 118855769
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate?
The IUPAC name of methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate (CID 53379536) is methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate?
The canonical SMILES for methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate is COC(=O)C(CSSCC(NC(=O)C(=O)CC(C)C)C(=O)OC)NC(=O)C(=O)CC(C)C.
What is the InChIKey of methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate?
The InChIKey is OVBFXBRVQSEROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O8S2/c1-11(2)7-15(23)17(25)21-13(19(27)29-5)9-31-32-10-14(20(28)30-6)22-18(26)16(24)8-12(3)4/h11-14H,7-10H2,1-6H3,(H,21,25)(H,22,26).
What are the key properties of methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate?
methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate has a molecular weight of 492.62 g/mol, XLogP of 0.91, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate is sourced from PubChem (CID 53379536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).