(2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid

C18H31NO2S — CID 54198463

IUPAC(2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCN[C@@H](CS)C(=O)O
InChIInChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-19-17(13-22)18(20)21/h7,9,11,17,19,22H,5-6,8,10,12-13H2,1-4H3,(H,20,21)/t17-/m0/s1
InChIKeyPNNCWEYAHJCJMK-KRWDZBQOSA-N
MW325.52 g/mol
LogP4.38
Rot. Bonds11

About (2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid

(2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid (PubChem CID 54198463) has the molecular formula C18H31NO2S and a molecular weight of 325.52 g/mol. Its IUPAC name is (2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid
PubChem CID54198463
Molecular FormulaC18H31NO2S
Molecular Weight325.52 g/mol
Exact Mass325.21
IUPAC Name(2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCN[C@@H](CS)C(=O)O
InChIInChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-19-17(13-22)18(20)21/h7,9,11,17,19,22H,5-6,8,10,12-13H2,1-4H3,(H,20,21)/t17-/m0/s1
InChIKeyPNNCWEYAHJCJMK-KRWDZBQOSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.38
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)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid?
The IUPAC name of (2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid (CID 54198463) is (2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid.
What is the SMILES notation for (2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid?
The canonical SMILES for (2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid?
The InChIKey is PNNCWEYAHJCJMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-19-17(13-22)18(20)21/h7,9,11,17,19,22H,5-6,8,10,12-13H2,1-4H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid?
(2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid has a molecular weight of 325.52 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-sulfanyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylamino)propanoic acid is sourced from PubChem (CID 54198463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).