(2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid

C20H31NO5 — CID 10474028

IUPAC(2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C20H31NO5/c1-14(2)7-5-8-15(3)9-6-10-16(4)13-18(22)21-17(20(25)26)11-12-19(23)24/h7,9,13,17H,5-6,8,10-12H2,1-4H3,(H,21,22)(H,23,24)(H,25,26)/b15-9+,16-13+/t17-/m0/s1
InChIKeyBLLKEMRRIDEHKU-QNKSZLNVSA-N
MW365.47 g/mol
LogP3.84
Rot. Bonds12

About (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid

(2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid (PubChem CID 10474028) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid
PubChem CID10474028
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name(2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C20H31NO5/c1-14(2)7-5-8-15(3)9-6-10-16(4)13-18(22)21-17(20(25)26)11-12-19(23)24/h7,9,13,17H,5-6,8,10-12H2,1-4H3,(H,21,22)(H,23,24)(H,25,26)/b15-9+,16-13+/t17-/m0/s1
InChIKeyBLLKEMRRIDEHKU-QNKSZLNVSA-N
XLogP3.84
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid (CID 10474028) is (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid?
The InChIKey is BLLKEMRRIDEHKU-QNKSZLNVSA-N. The full InChI is InChI=1S/C20H31NO5/c1-14(2)7-5-8-15(3)9-6-10-16(4)13-18(22)21-17(20(25)26)11-12-19(23)24/h7,9,13,17H,5-6,8,10-12H2,1-4H3,(H,21,22)(H,23,24)(H,25,26)/b15-9+,16-13+/t17-/m0/s1.
What are the key properties of (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid?
(2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid has a molecular weight of 365.47 g/mol, XLogP of 3.84, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid is sourced from PubChem (CID 10474028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).