heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate

C20H29F2NO3 — CID 91717559

IUPACheptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H29F2NO3/c1-4-5-6-7-8-12-26-20(25)17(13-14(2)3)23-19(24)18-15(21)10-9-11-16(18)22/h9-11,14,17H,4-8,12-13H2,1-3H3,(H,23,24)
InChIKeyUGYVYFMOPWKGEG-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.62
Rot. Bonds11

About heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate

heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate (PubChem CID 91717559) has the molecular formula C20H29F2NO3 and a molecular weight of 369.45 g/mol. Its IUPAC name is heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Nameheptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
PubChem CID91717559
Molecular FormulaC20H29F2NO3
Molecular Weight369.45 g/mol
Exact Mass369.21
IUPAC Nameheptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H29F2NO3/c1-4-5-6-7-8-12-26-20(25)17(13-14(2)3)23-19(24)18-15(21)10-9-11-16(18)22/h9-11,14,17H,4-8,12-13H2,1-3H3,(H,23,24)
InChIKeyUGYVYFMOPWKGEG-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
CID 91710762
heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate
CID 91727365
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
octadecyl 2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739573
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate
CID 6423118
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate (CID 91717559) is heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate is CCCCCCCOC(=O)C(CC(C)C)NC(=O)c1c(F)cccc1F.
What is the InChIKey of heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate?
The InChIKey is UGYVYFMOPWKGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2NO3/c1-4-5-6-7-8-12-26-20(25)17(13-14(2)3)23-19(24)18-15(21)10-9-11-16(18)22/h9-11,14,17H,4-8,12-13H2,1-3H3,(H,23,24).
What are the key properties of heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate?
heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate has a molecular weight of 369.45 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 91717559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).