2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid

C15H17F3N2O7 — CID 68783744

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(OC(F)(F)F)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H17F3N2O7/c1-14(2,3)27-13(23)19-9(12(21)22)7-8-5-4-6-10(11(8)20(24)25)26-15(16,17)18/h4-6,9H,7H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyHRZOHDOTEOKQPQ-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.01
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 68783744) has the molecular formula C15H17F3N2O7 and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID68783744
Molecular FormulaC15H17F3N2O7
Molecular Weight394.30 g/mol
Exact Mass394.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(OC(F)(F)F)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H17F3N2O7/c1-14(2,3)27-13(23)19-9(12(21)22)7-8-5-4-6-10(11(8)20(24)25)26-15(16,17)18/h4-6,9H,7H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyHRZOHDOTEOKQPQ-UHFFFAOYSA-N
XLogP3.01
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-nitronaphthalen-2-yl)propanoic acid
CID 170880797
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 156757814
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 170880590
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710
3-[2-(4-methylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880515
(2R)-3-[2-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155920846

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid (CID 68783744) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cccc(OC(F)(F)F)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is HRZOHDOTEOKQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O7/c1-14(2,3)27-13(23)19-9(12(21)22)7-8-5-4-6-10(11(8)20(24)25)26-15(16,17)18/h4-6,9H,7H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 394.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 68783744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).