(2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid

C15H25NO3S — CID 87288219

IUPAC(2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid
SMILESCC(=O)C(/C=C(\C)CCC=C(C)C)N[C@@H](CS)C(=O)O
InChIInChI=1S/C15H25NO3S/c1-10(2)6-5-7-11(3)8-13(12(4)17)16-14(9-20)15(18)19/h6,8,13-14,16,20H,5,7,9H2,1-4H3,(H,18,19)/b11-8+/t13?,14-/m0/s1
InChIKeyYEPYOKAAIOJOCC-NXWXSEJGSA-N
MW299.44 g/mol
LogP2.61
Rot. Bonds9

About (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid (PubChem CID 87288219) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid
PubChem CID87288219
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name(2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid
SMILESCC(=O)C(/C=C(\C)CCC=C(C)C)N[C@@H](CS)C(=O)O
InChIInChI=1S/C15H25NO3S/c1-10(2)6-5-7-11(3)8-13(12(4)17)16-14(9-20)15(18)19/h6,8,13-14,16,20H,5,7,9H2,1-4H3,(H,18,19)/b11-8+/t13?,14-/m0/s1
InChIKeyYEPYOKAAIOJOCC-NXWXSEJGSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4E)-2-acetyl-3-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 141005453
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
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422
(2R)-2-[(5,9-dimethyl-2-oxodeca-3,8-dien-3-yl)amino]-3-sulfanylpropanoic acid
CID 91480836
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
(2R)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]butanedioic acid
CID 10473146
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
CID 57137605
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid (CID 87288219) is (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid is CC(=O)C(/C=C(\C)CCC=C(C)C)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid?
The InChIKey is YEPYOKAAIOJOCC-NXWXSEJGSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-10(2)6-5-7-11(3)8-13(12(4)17)16-14(9-20)15(18)19/h6,8,13-14,16,20H,5,7,9H2,1-4H3,(H,18,19)/b11-8+/t13?,14-/m0/s1.
What are the key properties of (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid has a molecular weight of 299.44 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4E)-5,9-dimethyl-2-oxodeca-4,8-dien-3-yl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87288219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).