5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide

C14H27NO4S2 — CID 134600006

IUPAC5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide
SMILESCOCC(CCC(=O)N(C)[C@H](C)C(C)=O)(COC)SSC
InChIInChI=1S/C14H27NO4S2/c1-11(12(2)16)15(3)13(17)7-8-14(9-18-4,10-19-5)21-20-6/h11H,7-10H2,1-6H3/t11-/m1/s1
InChIKeyCMTHWKBWHHRRJV-LLVKDONJSA-N
MW337.51 g/mol
LogP2.25
Rot. Bonds11

About 5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide

5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide (PubChem CID 134600006) has the molecular formula C14H27NO4S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide
PubChem CID134600006
Molecular FormulaC14H27NO4S2
Molecular Weight337.51 g/mol
Exact Mass337.14
IUPAC Name5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide
SMILESCOCC(CCC(=O)N(C)[C@H](C)C(C)=O)(COC)SSC
InChIInChI=1S/C14H27NO4S2/c1-11(12(2)16)15(3)13(17)7-8-14(9-18-4,10-19-5)21-20-6/h11H,7-10H2,1-6H3/t11-/m1/s1
InChIKeyCMTHWKBWHHRRJV-LLVKDONJSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate
CID 145202612
N-methyl-N-[(2S)-3-oxobutan-2-yl]propanamide
CID 159278816
methyl N-methyl-N-(3-oxobutan-2-yl)carbamate
CID 59582321
ethyl (2R)-2-[3-hydroxypropanoyl(methyl)amino]propanoate
CID 168971565
(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid
CID 145294959
2-[4-(4-methoxyphenyl)butanoyl-methylamino]propanoic acid
CID 119208828
(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid
CID 118568669
(2,5-dioxopyrrolidin-1-yl) 4-[[1-methoxy-2-methyl-5-[methyl-[(2S)-3-oxobutan-2-yl]amino]-5-oxopentan-2-yl]disulfanyl]butanoate;5-methoxy-N,4-dimethyl-N-[(2S)-3-oxobutan-2-yl]-4-sulfanylpentanamide;5-(pyridin-2-yldisulfanyl)pentan-2-one
CID 160620133
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
2-[methyl(3-phenoxypropanoyl)amino]propanoic acid
CID 62626003
5-hydroxy-N-(1-methoxypropan-2-yl)-N-methylpentanamide
CID 79198964
N-(3,3-dimethylbutan-2-yl)-4-hydroxy-N-methylpentanamide
CID 79200204

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide?
The IUPAC name of 5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide (CID 134600006) is 5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide.
What is the SMILES notation for 5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide?
The canonical SMILES for 5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide is COCC(CCC(=O)N(C)[C@H](C)C(C)=O)(COC)SSC.
What is the InChIKey of 5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide?
The InChIKey is CMTHWKBWHHRRJV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H27NO4S2/c1-11(12(2)16)15(3)13(17)7-8-14(9-18-4,10-19-5)21-20-6/h11H,7-10H2,1-6H3/t11-/m1/s1.
What are the key properties of 5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide?
5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide has a molecular weight of 337.51 g/mol, XLogP of 2.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(methoxymethyl)-N-methyl-4-(methyldisulfanyl)-N-[(2R)-3-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 134600006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).