2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid

C9H17F2NO2 — CID 102869392

IUPAC2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(C)C(F)F)C(=O)O
InChIInChI=1S/C9H17F2NO2/c1-5(2)4-7(9(13)14)12-6(3)8(10)11/h5-8,12H,4H2,1-3H3,(H,13,14)
InChIKeyNLMXYAPVVMXGNI-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.73
Rot. Bonds6

About 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid

2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid (PubChem CID 102869392) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid
PubChem CID102869392
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Name2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(C)C(F)F)C(=O)O
InChIInChI=1S/C9H17F2NO2/c1-5(2)4-7(9(13)14)12-6(3)8(10)11/h5-8,12H,4H2,1-3H3,(H,13,14)
InChIKeyNLMXYAPVVMXGNI-UHFFFAOYSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoate
CID 102868458
ethane;2-[(2-fluoro-2-hydroxyacetyl)amino]-4-methylpentanoic acid
CID 143459468
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 18597313
2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium
CID 87321067
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid
CID 142463410
(2S)-2-(deuteriooxyamino)-4-methylpentanoic acid
CID 175756244
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-4-methyl-2-(3-methylbutan-2-ylcarbamoylamino)pentanoic acid
CID 78976126
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid (CID 102869392) is 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid is CC(C)CC(NC(C)C(F)F)C(=O)O.
What is the InChIKey of 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid?
The InChIKey is NLMXYAPVVMXGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-5(2)4-7(9(13)14)12-6(3)8(10)11/h5-8,12H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid?
2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropan-2-ylamino)-4-methylpentanoic acid is sourced from PubChem (CID 102869392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).