2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid

C12H10F3N3O4 — CID 167869861

IUPAC2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid
SMILESO=C(NCC(O)C(=O)O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C12H10F3N3O4/c13-12(14,15)11(17-18-11)7-3-1-2-6(4-7)9(20)16-5-8(19)10(21)22/h1-4,8,19H,5H2,(H,16,20)(H,21,22)
InChIKeyPHQBSWDOMOYELN-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.04
Rot. Bonds5

About 2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid

2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid (PubChem CID 167869861) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid
PubChem CID167869861
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid
SMILESO=C(NCC(O)C(=O)O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C12H10F3N3O4/c13-12(14,15)11(17-18-11)7-3-1-2-6(4-7)9(20)16-5-8(19)10(21)22/h1-4,8,19H,5H2,(H,16,20)(H,21,22)
InChIKeyPHQBSWDOMOYELN-UHFFFAOYSA-N
XLogP1.04
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014
(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 114006434
methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate
CID 167841970
3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166620
(2S)-2-hydroxy-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 107833571
2-hydroxy-3-[[3-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 66168078
3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822
(2S)-3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-hydroxypropanoic acid
CID 107833491
(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833177
N-(3-amino-2-hydroxy-3-oxopropyl)-3-(2,2,2-trifluoroethyl)benzamide
CID 166316232
2-hydroxy-3-(1H-indazole-6-carbonylamino)propanoic acid
CID 66166001
3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107702673

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid (CID 167869861) is 2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid is O=C(NCC(O)C(=O)O)c1cccc(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of 2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is PHQBSWDOMOYELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c13-12(14,15)11(17-18-11)7-3-1-2-6(4-7)9(20)16-5-8(19)10(21)22/h1-4,8,19H,5H2,(H,16,20)(H,21,22).
What are the key properties of 2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid?
2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 317.22 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 167869861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).