2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid

C22H36F2N2O4 — CID 72958397

IUPAC2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)NCCCC(N)(C(=O)O)C(F)F
InChIInChI=1S/C22H36F2N2O4/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-15-30-21(29)26-14-7-13-22(25,19(23)24)20(27)28/h8,10,12,19H,5-7,9,11,13-15,25H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyYHZKMIRIHCINML-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.96
Rot. Bonds14

About 2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid

2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid (PubChem CID 72958397) has the molecular formula C22H36F2N2O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid
PubChem CID72958397
Molecular FormulaC22H36F2N2O4
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)NCCCC(N)(C(=O)O)C(F)F
InChIInChI=1S/C22H36F2N2O4/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-15-30-21(29)26-14-7-13-22(25,19(23)24)20(27)28/h8,10,12,19H,5-7,9,11,13-15,25H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyYHZKMIRIHCINML-UHFFFAOYSA-N
XLogP4.96
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
CID 123204068
2-amino-2-(difluoromethyl)-5-(tetradecanoylamino)pentanoic acid
CID 22234735
2-amino-2-(difluoromethyl)-5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
CID 122624779
ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
CID 53467733
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate
CID 59612659
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
2-amino-2-(difluoromethyl)-5-(2-propylpentanoylamino)pentanoic acid;hydrochloride
CID 162377034
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid?
The IUPAC name of 2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid (CID 72958397) is 2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid?
The canonical SMILES for 2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)NCCCC(N)(C(=O)O)C(F)F.
What is the InChIKey of 2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid?
The InChIKey is YHZKMIRIHCINML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2N2O4/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-15-30-21(29)26-14-7-13-22(25,19(23)24)20(27)28/h8,10,12,19H,5-7,9,11,13-15,25H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of 2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid?
2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid has a molecular weight of 430.54 g/mol, XLogP of 4.96, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 72958397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).