2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid

C21H21F3N2O7 — CID 170880590

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C21H21F3N2O7/c1-20(2,3)33-19(29)25-16(18(27)28)10-12-9-14(26(30)31)7-8-17(12)32-15-6-4-5-13(11-15)21(22,23)24/h4-9,11,16H,10H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyMGFIIIBAOZODIT-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.93
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 170880590) has the molecular formula C21H21F3N2O7 and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID170880590
Molecular FormulaC21H21F3N2O7
Molecular Weight470.40 g/mol
Exact Mass470.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C21H21F3N2O7/c1-20(2,3)33-19(29)25-16(18(27)28)10-12-9-14(26(30)31)7-8-17(12)32-15-6-4-5-13(11-15)21(22,23)24/h4-9,11,16H,10H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyMGFIIIBAOZODIT-UHFFFAOYSA-N
XLogP4.93
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.93
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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
CID 67963031
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid
CID 68783744
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10572127
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid
CID 157342514
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
3-[2-(4-methylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880515
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 170880590) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is MGFIIIBAOZODIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O7/c1-20(2,3)33-19(29)25-16(18(27)28)10-12-9-14(26(30)31)7-8-17(12)32-15-6-4-5-13(11-15)21(22,23)24/h4-9,11,16H,10H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 470.40 g/mol, XLogP of 4.93, 7 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-[5-nitro-2-[3-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 170880590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).