3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H22N2O7 — CID 170881288

IUPAC3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O7/c1-5-9-6-10(13(19)12(7-9)18(23)24)8-11(14(20)21)17-15(22)25-16(2,3)4/h6-7,11,19H,5,8H2,1-4H3,(H,17,22)(H,20,21)
InChIKeyRJYAYSLKKYGBCC-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.38
Rot. Bonds6

About 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881288) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881288
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O7/c1-5-9-6-10(13(19)12(7-9)18(23)24)8-11(14(20)21)17-15(22)25-16(2,3)4/h6-7,11,19H,5,8H2,1-4H3,(H,17,22)(H,20,21)
InChIKeyRJYAYSLKKYGBCC-UHFFFAOYSA-N
XLogP2.38
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.38
H-Bond Donors ≤ 53
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

3-(5-tert-butyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881294
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881286
3-(5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881285
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962
3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10572127
(2S)-3-[5-[(N-methylanilino)methyl]-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781247
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
3-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881306

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881288) is 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCc1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RJYAYSLKKYGBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-5-9-6-10(13(19)12(7-9)18(23)24)8-11(14(20)21)17-15(22)25-16(2,3)4/h6-7,11,19H,5,8H2,1-4H3,(H,17,22)(H,20,21).
What are the key properties of 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).