(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid

C18H19F3N4O6 — CID 67963031

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn(-c2cccc(C(F)(F)F)c2)nc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C18H19F3N4O6/c1-17(2,3)31-16(28)22-13(15(26)27)7-10-9-24(23-14(10)25(29)30)12-6-4-5-11(8-12)18(19,20)21/h4-6,8-9,13H,7H2,1-3H3,(H,22,28)(H,26,27)/t13-/m0/s1
InChIKeyJZBWZAZMBQVYEG-ZDUSSCGKSA-N
MW444.37 g/mol
LogP3.32
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid (PubChem CID 67963031) has the molecular formula C18H19F3N4O6 and a molecular weight of 444.37 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
PubChem CID67963031
Molecular FormulaC18H19F3N4O6
Molecular Weight444.37 g/mol
Exact Mass444.13
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cn(-c2cccc(C(F)(F)F)c2)nc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C18H19F3N4O6/c1-17(2,3)31-16(28)22-13(15(26)27)7-10-9-24(23-14(10)25(29)30)12-6-4-5-11(8-12)18(19,20)21/h4-6,8-9,13H,7H2,1-3H3,(H,22,28)(H,26,27)/t13-/m0/s1
InChIKeyJZBWZAZMBQVYEG-ZDUSSCGKSA-N
XLogP3.32
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 170880590
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid
CID 68783744
(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
3-(5-tert-butyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881294
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-nitronaphthalen-2-yl)propanoic acid
CID 170880797
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid (CID 67963031) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cn(-c2cccc(C(F)(F)F)c2)nc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
The InChIKey is JZBWZAZMBQVYEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19F3N4O6/c1-17(2,3)31-16(28)22-13(15(26)27)7-10-9-24(23-14(10)25(29)30)12-6-4-5-11(8-12)18(19,20)21/h4-6,8-9,13H,7H2,1-3H3,(H,22,28)(H,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid has a molecular weight of 444.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 67963031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).