(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid

C13H19F2N3O3 — CID 97215070

IUPAC(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H19F2N3O3/c1-6(2)11(12(20)21)16-10(19)5-9-7(3)17-18(8(9)4)13(14)15/h6,11,13H,5H2,1-4H3,(H,16,19)(H,20,21)/t11-/m0/s1
InChIKeyKBZBHWMYTDVFIN-NSHDSACASA-N
MW303.31 g/mol
LogP1.66
Rot. Bonds6

About (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 97215070) has the molecular formula C13H19F2N3O3 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid
PubChem CID97215070
Molecular FormulaC13H19F2N3O3
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H19F2N3O3/c1-6(2)11(12(20)21)16-10(19)5-9-7(3)17-18(8(9)4)13(14)15/h6,11,13H,5H2,1-4H3,(H,16,19)(H,20,21)/t11-/m0/s1
InChIKeyKBZBHWMYTDVFIN-NSHDSACASA-N
XLogP1.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid (CID 97215070) is (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid is Cc1nn(C(F)F)c(C)c1CC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is KBZBHWMYTDVFIN-NSHDSACASA-N. The full InChI is InChI=1S/C13H19F2N3O3/c1-6(2)11(12(20)21)16-10(19)5-9-7(3)17-18(8(9)4)13(14)15/h6,11,13H,5H2,1-4H3,(H,16,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 303.31 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 97215070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).