(2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid

C12H19F2NO3 — CID 129469847

IUPAC(2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](CNC(=O)[C@]1(C)CC1(F)F)C(=O)O
InChIInChI=1S/C12H19F2NO3/c1-7(2)4-8(9(16)17)5-15-10(18)11(3)6-12(11,13)14/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)/t8-,11+/m1/s1
InChIKeyXRONKJRQEPJDPW-KCJUWKMLSA-N
MW263.28 g/mol
LogP1.89
Rot. Bonds6

About (2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid

(2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 129469847) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is (2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid
PubChem CID129469847
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name(2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](CNC(=O)[C@]1(C)CC1(F)F)C(=O)O
InChIInChI=1S/C12H19F2NO3/c1-7(2)4-8(9(16)17)5-15-10(18)11(3)6-12(11,13)14/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)/t8-,11+/m1/s1
InChIKeyXRONKJRQEPJDPW-KCJUWKMLSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid (CID 129469847) is (2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid is CC(C)C[C@H](CNC(=O)[C@]1(C)CC1(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is XRONKJRQEPJDPW-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-7(2)4-8(9(16)17)5-15-10(18)11(3)6-12(11,13)14/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)/t8-,11+/m1/s1.
What are the key properties of (2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid?
(2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 263.28 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 129469847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).