(2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid

C13H23NO2S — CID 87587064

IUPAC(2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CN[C@@H](CS)C(=O)O
InChIInChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-14-12(9-17)13(15)16/h5,7,12,14,17H,4,6,8-9H2,1-3H3,(H,15,16)/b11-7+/t12-/m0/s1
InChIKeyMUTQVYQQWRQKJI-VNKGSWCUSA-N
MW257.40 g/mol
LogP2.65
Rot. Bonds8

About (2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid (PubChem CID 87587064) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is (2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid
PubChem CID87587064
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name(2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CN[C@@H](CS)C(=O)O
InChIInChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-14-12(9-17)13(15)16/h5,7,12,14,17H,4,6,8-9H2,1-3H3,(H,15,16)/b11-7+/t12-/m0/s1
InChIKeyMUTQVYQQWRQKJI-VNKGSWCUSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.65
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid (CID 87587064) is (2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is MUTQVYQQWRQKJI-VNKGSWCUSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-14-12(9-17)13(15)16/h5,7,12,14,17H,4,6,8-9H2,1-3H3,(H,15,16)/b11-7+/t12-/m0/s1.
What are the key properties of (2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 257.40 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87587064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).