(2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid

C10H12F3N3O4 — CID 104965008

IUPAC(2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C10H12F3N3O4/c1-5(17)8(9(19)20)14-7(18)4-16-3-2-6(15-16)10(11,12)13/h2-3,5,8,17H,4H2,1H3,(H,14,18)(H,19,20)/t5-,8+/m1/s1
InChIKeyRYNKTLFBENPUQN-XRGYYRRGSA-N
MW295.22 g/mol
LogP-0.15
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (PubChem CID 104965008) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
PubChem CID104965008
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C10H12F3N3O4/c1-5(17)8(9(19)20)14-7(18)4-16-3-2-6(15-16)10(11,12)13/h2-3,5,8,17H,4H2,1H3,(H,14,18)(H,19,20)/t5-,8+/m1/s1
InChIKeyRYNKTLFBENPUQN-XRGYYRRGSA-N
XLogP-0.15
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid with MolForge

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Related Compounds

N-(4-hydroxy-3-methylbutan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 115735038
3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid
CID 65220362
4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
CID 43357075
N-(1-hydroxy-4-methylpentan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 61245896
N-(2-methylpropyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530800
N-(3-methyl-2-propan-2-ylbutyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 102914804
N-[2,6-di(propan-2-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 8778807
3-cyclopropyl-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
CID 81368723
4-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
CID 82009604
N-(1-naphthalen-2-ylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 51149094
1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid
CID 19502844
3-hydroxy-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 24711091

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (CID 104965008) is (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The InChIKey is RYNKTLFBENPUQN-XRGYYRRGSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c1-5(17)8(9(19)20)14-7(18)4-16-3-2-6(15-16)10(11,12)13/h2-3,5,8,17H,4H2,1H3,(H,14,18)(H,19,20)/t5-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid has a molecular weight of 295.22 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 104965008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).