3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid

C19H21F3N4O5 — CID 68989896

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(NC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)O
InChIInChI=1S/C19H21F3N4O5/c1-18(2,3)31-17(30)23-9-13(16(28)29)24-15(27)12-10-26(11-7-5-4-6-8-11)25-14(12)19(20,21)22/h4-8,10,13H,9H2,1-3H3,(H,23,30)(H,24,27)(H,28,29)
InChIKeyGBKSJVCCXGFGKY-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.60
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 68989896) has the molecular formula C19H21F3N4O5 and a molecular weight of 442.39 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID68989896
Molecular FormulaC19H21F3N4O5
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(NC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)O
InChIInChI=1S/C19H21F3N4O5/c1-18(2,3)31-17(30)23-9-13(16(28)29)24-15(27)12-10-26(11-7-5-4-6-8-11)25-14(12)19(20,21)22/h4-8,10,13H,9H2,1-3H3,(H,23,30)(H,24,27)(H,28,29)
InChIKeyGBKSJVCCXGFGKY-UHFFFAOYSA-N
XLogP2.60
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
3-amino-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 69097813
tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate
CID 66686975
tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
CID 159315411
N-[(2R)-2-[(4-ethoxybenzoyl)amino]-3-hydroxypropyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 46885002
2,6-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66693610
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
3-[(3-tert-butyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119351332
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
2-N-[1-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]ethenyl]propane-1,2-diamine
CID 143614986
(2S)-3-[(4-methylbenzoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59855878
(2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87449848

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid (CID 68989896) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)NCC(NC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is GBKSJVCCXGFGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O5/c1-18(2,3)31-17(30)23-9-13(16(28)29)24-15(27)12-10-26(11-7-5-4-6-8-11)25-14(12)19(20,21)22/h4-8,10,13H,9H2,1-3H3,(H,23,30)(H,24,27)(H,28,29).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 442.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68989896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).