2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid

C8H14FNO3 — CID 139416074

IUPAC2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CF)C(=O)O
InChIInChI=1S/C8H14FNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyGTLILMKPDOMQGJ-UHFFFAOYSA-N
MW191.20 g/mol
LogP0.57
Rot. Bonds5

About 2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid

2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid (PubChem CID 139416074) has the molecular formula C8H14FNO3 and a molecular weight of 191.20 g/mol. Its IUPAC name is 2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
PubChem CID139416074
Molecular FormulaC8H14FNO3
Molecular Weight191.20 g/mol
Exact Mass191.10
IUPAC Name2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CF)C(=O)O
InChIInChI=1S/C8H14FNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyGTLILMKPDOMQGJ-UHFFFAOYSA-N
XLogP0.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
[2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-2-oxoethyl]-trimethylazanium
CID 44551456
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
3-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoic acid
CID 43183431
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid
CID 119211507
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid (CID 139416074) is 2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CF)C(=O)O.
What is the InChIKey of 2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid?
The InChIKey is GTLILMKPDOMQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid?
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid has a molecular weight of 191.20 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 139416074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).