(2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide

C21H36N2O2S — CID 87323342

IUPAC(2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide
SMILESCC=C(C)CC(C=C(C)CCC=C(C)C)N(C(C)=O)[C@@H](CS)C(=O)NC
InChIInChI=1S/C21H36N2O2S/c1-8-16(4)12-19(13-17(5)11-9-10-15(2)3)23(18(6)24)20(14-26)21(25)22-7/h8,10,13,19-20,26H,9,11-12,14H2,1-7H3,(H,22,25)/t19?,20-/m0/s1
InChIKeyZTORGECPOUJPPF-ANYOKISRSA-N
MW380.60 g/mol
LogP4.30
Rot. Bonds10

About (2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide

(2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide (PubChem CID 87323342) has the molecular formula C21H36N2O2S and a molecular weight of 380.60 g/mol. Its IUPAC name is (2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide
PubChem CID87323342
Molecular FormulaC21H36N2O2S
Molecular Weight380.60 g/mol
Exact Mass380.25
IUPAC Name(2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide
SMILESCC=C(C)CC(C=C(C)CCC=C(C)C)N(C(C)=O)[C@@H](CS)C(=O)NC
InChIInChI=1S/C21H36N2O2S/c1-8-16(4)12-19(13-17(5)11-9-10-15(2)3)23(18(6)24)20(14-26)21(25)22-7/h8,10,13,19-20,26H,9,11-12,14H2,1-7H3,(H,22,25)/t19?,20-/m0/s1
InChIKeyZTORGECPOUJPPF-ANYOKISRSA-N
XLogP4.30
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[acetyl-[3,8,12-trimethyl-5-(2-methylprop-1-enyl)trideca-2,7,11-trienyl]amino]-3-sulfanylpropanoic acid
CID 91054428
(2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid
CID 87288219
2-[[(2E)-3,7-dimethylocta-2,6-dienyl]-[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid
CID 87586752
(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
CID 57137605
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
3-(2,6-dimethylhepta-1,5-dienyl)-6,10-dimethylundeca-5,9-dienoyl chloride
CID 57090053
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
CID 24813181
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienal
CID 6433322
2-(diethylamino)-4,8-dimethylnona-3,7-dienenitrile
CID 74039330
ethane;(6E,10Z)-2,6,10-trimethyldodeca-2,6,10-triene
CID 143275958

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide?
The IUPAC name of (2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide (CID 87323342) is (2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide?
The canonical SMILES for (2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide is CC=C(C)CC(C=C(C)CCC=C(C)C)N(C(C)=O)[C@@H](CS)C(=O)NC.
What is the InChIKey of (2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide?
The InChIKey is ZTORGECPOUJPPF-ANYOKISRSA-N. The full InChI is InChI=1S/C21H36N2O2S/c1-8-16(4)12-19(13-17(5)11-9-10-15(2)3)23(18(6)24)20(14-26)21(25)22-7/h8,10,13,19-20,26H,9,11-12,14H2,1-7H3,(H,22,25)/t19?,20-/m0/s1.
What are the key properties of (2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide?
(2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide has a molecular weight of 380.60 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[acetyl(3,7,11-trimethyldodeca-2,6,10-trien-5-yl)amino]-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 87323342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).