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

C18H31NO2S — CID 46926172

IUPAC(2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1
InChIKeySYSLNQMKLROGCL-BCYUYYMPSA-N
MW325.52 g/mol
LogP2.50
Rot. Bonds11

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

(2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (PubChem CID 46926172) has the molecular formula C18H31NO2S and a molecular weight of 325.52 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
PubChem CID46926172
Molecular FormulaC18H31NO2S
Molecular Weight325.52 g/mol
Exact Mass325.21
IUPAC Name(2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1
InChIKeySYSLNQMKLROGCL-BCYUYYMPSA-N
XLogP2.50
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

(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
calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)
CID 173080485
(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene
CID 144519189
1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one
CID 21189503
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 58167730
4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide
CID 146358930
N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
CID 90697724
(2E)-5-methyl-N-[1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropan-2-yl]hexa-2,4-dien-2-amine
CID 143849763
2-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 153323969

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The IUPAC name of (2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (CID 46926172) is (2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The InChIKey is SYSLNQMKLROGCL-BCYUYYMPSA-N. The full InChI is InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
(2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate has a molecular weight of 325.52 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is sourced from PubChem (CID 46926172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).