butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate

C14H20F7NO3 — CID 86238553

IUPACbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F7NO3/c1-4-5-6-25-10(23)9(7-8(2)3)22-11(24)12(15,16)13(17,18)14(19,20)21/h8-9H,4-7H2,1-3H3,(H,22,24)
InChIKeyDQNQXBWJRDSSEK-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.69
Rot. Bonds9

About butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate

butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (PubChem CID 86238553) has the molecular formula C14H20F7NO3 and a molecular weight of 383.30 g/mol. Its IUPAC name is butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namebutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
PubChem CID86238553
Molecular FormulaC14H20F7NO3
Molecular Weight383.30 g/mol
Exact Mass383.13
IUPAC Namebutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F7NO3/c1-4-5-6-25-10(23)9(7-8(2)3)22-11(24)12(15,16)13(17,18)14(19,20)21/h8-9H,4-7H2,1-3H3,(H,22,24)
InChIKeyDQNQXBWJRDSSEK-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl N-acetyl-L-leucinate
CID 6950952
Methyl (2S)-2-(2-aminoacetamido)-4-methylpentanoate
CID 13751931
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
n-(Trifluoroacetyl)leucine
CID 287221
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 57367831
Ctk4C4913
CID 10656890
(2S,4R)-2-[(tert-Butyloxycarbonyl)amino]-4-(trifluoromethyl)pentanoic acid methyl ester
CID 11130321
(2S)-4-methyl-2-(trifluoroacetamido)pentanoic acid
CID 14251809
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
N-trifluoroacetyl-l-isoleucine lauryl ester
CID 129631703

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The IUPAC name of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (CID 86238553) is butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.
What is the SMILES notation for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The canonical SMILES for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is CCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The InChIKey is DQNQXBWJRDSSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F7NO3/c1-4-5-6-25-10(23)9(7-8(2)3)22-11(24)12(15,16)13(17,18)14(19,20)21/h8-9H,4-7H2,1-3H3,(H,22,24).
What are the key properties of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate has a molecular weight of 383.30 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is sourced from PubChem (CID 86238553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).