2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid

C17H21FN2O9 — CID 170166392

IUPAC2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
SMILESCN(C(=O)OC(C)(C)C)C(CC(Oc1ccc(F)cc1[N+](=O)[O-])C(=O)O)C(=O)O
InChIInChI=1S/C17H21FN2O9/c1-17(2,3)29-16(25)19(4)11(14(21)22)8-13(15(23)24)28-12-6-5-9(18)7-10(12)20(26)27/h5-7,11,13H,8H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyDNXMQGGDAGTOBQ-UHFFFAOYSA-N
MW416.36 g/mol
LogP2.28
Rot. Bonds8

About 2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid

2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid (PubChem CID 170166392) has the molecular formula C17H21FN2O9 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
PubChem CID170166392
Molecular FormulaC17H21FN2O9
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
SMILESCN(C(=O)OC(C)(C)C)C(CC(Oc1ccc(F)cc1[N+](=O)[O-])C(=O)O)C(=O)O
InChIInChI=1S/C17H21FN2O9/c1-17(2,3)29-16(25)19(4)11(14(21)22)8-13(15(23)24)28-12-6-5-9(18)7-10(12)20(26)27/h5-7,11,13H,8H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyDNXMQGGDAGTOBQ-UHFFFAOYSA-N
XLogP2.28
TPSA156.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 52.28
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

tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
2-(5-fluoro-2-nitrophenoxy)hexanoic acid
CID 113373448
3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid
CID 103224146
N-(4-fluorophenyl)-2-(4-methyl-2-nitrophenoxy)butanamide
CID 16960995
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate
CID 174510281
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
(2S,3S)-2-(dibenzylamino)-3-(4-fluoro-2-nitrophenoxy)-4-phenylbutanoic acid
CID 67076837
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The IUPAC name of 2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid (CID 170166392) is 2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid is CN(C(=O)OC(C)(C)C)C(CC(Oc1ccc(F)cc1[N+](=O)[O-])C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The InChIKey is DNXMQGGDAGTOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O9/c1-17(2,3)29-16(25)19(4)11(14(21)22)8-13(15(23)24)28-12-6-5-9(18)7-10(12)20(26)27/h5-7,11,13H,8H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid has a molecular weight of 416.36 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid is sourced from PubChem (CID 170166392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).