methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

C20H35NO4S2 — CID 11091097

IUPACmethyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)N[35S](C)(=O)=O
InChIInChI=1S/C20H35NO4S2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-15-19(20(22)25-5)21-27(6,23)24/h9,11,13,19,21H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+/t19-/m0/s1/i27+3
InChIKeyRSFJMZMMTRTJCU-JPJRJJCRSA-N
MW420.54 g/mol
LogP4.23
Rot. Bonds13

About methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (PubChem CID 11091097) has the molecular formula C20H35NO4S2 and a molecular weight of 420.54 g/mol. Its IUPAC name is methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
PubChem CID11091097
Molecular FormulaC20H35NO4S2
Molecular Weight420.54 g/mol
Exact Mass420.20
IUPAC Namemethyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)N[35S](C)(=O)=O
InChIInChI=1S/C20H35NO4S2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-15-19(20(22)25-5)21-27(6,23)24/h9,11,13,19,21H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+/t19-/m0/s1/i27+3
InChIKeyRSFJMZMMTRTJCU-JPJRJJCRSA-N
XLogP4.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(2R)-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46209174
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
CID 90697724
(2R)-2-[(4-amino-4-oxobut-2-enoyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 91336085
4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid
CID 88943883
(2R,3S)-2-acetamido-N-[(2R)-1-hydrazinyl-1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylpentanamide
CID 87525692
2-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 153323969
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (CID 11091097) is methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is COC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)N[35S](C)(=O)=O.
What is the InChIKey of methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The InChIKey is RSFJMZMMTRTJCU-JPJRJJCRSA-N. The full InChI is InChI=1S/C20H35NO4S2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-15-19(20(22)25-5)21-27(6,23)24/h9,11,13,19,21H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+/t19-/m0/s1/i27+3.
What are the key properties of methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate has a molecular weight of 420.54 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(methanesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is sourced from PubChem (CID 11091097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).