2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid

C13H12F3N3O5 — CID 122078541

IUPAC2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1)C(=O)O
InChIInChI=1S/C13H12F3N3O5/c1-12(23,10(20)21)5-17-11(22)18-6-2-3-8-7(4-6)19-9(24-8)13(14,15)16/h2-4,23H,5H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeyOLXFOWYJHIUKKP-UHFFFAOYSA-N
MW347.25 g/mol
LogP1.80
Rot. Bonds4

About 2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid

2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid (PubChem CID 122078541) has the molecular formula C13H12F3N3O5 and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid
PubChem CID122078541
Molecular FormulaC13H12F3N3O5
Molecular Weight347.25 g/mol
Exact Mass347.07
IUPAC Name2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1)C(=O)O
InChIInChI=1S/C13H12F3N3O5/c1-12(23,10(20)21)5-17-11(22)18-6-2-3-8-7(4-6)19-9(24-8)13(14,15)16/h2-4,23H,5H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeyOLXFOWYJHIUKKP-UHFFFAOYSA-N
XLogP1.80
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 97317824
1-(5-hydroxypentan-2-yl)-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 75494987
1-[2-(benzenesulfonamido)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 146125475
7-amino-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]heptanamide
CID 119748980
1-amino-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119748977
cis-(1R,3S)-2,2-dimethyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122065416
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
2-[(2-methyl-1,3-benzoxazol-5-yl)carbamoylamino]acetic acid
CID 82498910
(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide
CID 119303399
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 71883809
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 97020241
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid (CID 122078541) is 2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid is CC(O)(CNC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid?
The InChIKey is OLXFOWYJHIUKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O5/c1-12(23,10(20)21)5-17-11(22)18-6-2-3-8-7(4-6)19-9(24-8)13(14,15)16/h2-4,23H,5H2,1H3,(H,20,21)(H2,17,18,22).
What are the key properties of 2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid?
2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid has a molecular weight of 347.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122078541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).