3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H21BrN2O7 — CID 170881305

IUPAC3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1c(Br)c(O)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H21BrN2O7/c1-7-9(13(20)11(17)8(2)12(7)19(24)25)6-10(14(21)22)18-15(23)26-16(3,4)5/h10,20H,6H2,1-5H3,(H,18,23)(H,21,22)
InChIKeyGPWPMYVHIZZVPM-UHFFFAOYSA-N
MW433.26 g/mol
LogP3.20
Rot. Bonds5

About 3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881305) has the molecular formula C16H21BrN2O7 and a molecular weight of 433.26 g/mol. Its IUPAC name is 3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881305
Molecular FormulaC16H21BrN2O7
Molecular Weight433.26 g/mol
Exact Mass432.05
IUPAC Name3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1c(Br)c(O)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H21BrN2O7/c1-7-9(13(20)11(17)8(2)12(7)19(24)25)6-10(14(21)22)18-15(23)26-16(3,4)5/h10,20H,6H2,1-5H3,(H,18,23)(H,21,22)
InChIKeyGPWPMYVHIZZVPM-UHFFFAOYSA-N
XLogP3.20
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 53.20
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-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
3-(5-tert-butyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881294
3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881288
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-nitronaphthalen-2-yl)propanoic acid
CID 170880797
3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881274
3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10321231
(2S)-3-(3,5-difluoro-4-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90344842
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-nitro-3-(trifluoromethoxy)phenyl]propanoic acid
CID 68783744
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
3-(2-hydroxy-5-iodo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880950
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881305) is 3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1c(Br)c(O)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is GPWPMYVHIZZVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O7/c1-7-9(13(20)11(17)8(2)12(7)19(24)25)6-10(14(21)22)18-15(23)26-16(3,4)5/h10,20H,6H2,1-5H3,(H,18,23)(H,21,22).
What are the key properties of 3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 433.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).