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

C14H16Br2N2O7 — CID 170881320

IUPAC3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc([N+](=O)[O-])c(Br)c(Br)c1O)C(=O)O
InChIInChI=1S/C14H16Br2N2O7/c1-14(2,3)25-13(22)17-7(12(20)21)4-6-5-8(18(23)24)9(15)10(16)11(6)19/h5,7,19H,4H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyMGEQRJABVYQXGQ-UHFFFAOYSA-N
MW484.10 g/mol
LogP3.35
Rot. Bonds5

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

3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881320) has the molecular formula C14H16Br2N2O7 and a molecular weight of 484.10 g/mol. Its IUPAC name is 3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881320
Molecular FormulaC14H16Br2N2O7
Molecular Weight484.10 g/mol
Exact Mass481.93
IUPAC Name3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc([N+](=O)[O-])c(Br)c(Br)c1O)C(=O)O
InChIInChI=1S/C14H16Br2N2O7/c1-14(2,3)25-13(22)17-7(12(20)21)4-6-5-8(18(23)24)9(15)10(16)11(6)19/h5,7,19H,4H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyMGEQRJABVYQXGQ-UHFFFAOYSA-N
XLogP3.35
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.10
LogP ≤ 53.35
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'}

Analyze 3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881274
(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
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
3-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881305
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
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-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881320) is 3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc([N+](=O)[O-])c(Br)c(Br)c1O)C(=O)O.
What is the InChIKey of 3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MGEQRJABVYQXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O7/c1-14(2,3)25-13(22)17-7(12(20)21)4-6-5-8(18(23)24)9(15)10(16)11(6)19/h5,7,19H,4H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 484.10 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).