3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17BrN2O7 — CID 77267687

IUPAC3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COc1c(Br)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H17BrN2O7/c1-14(2,3)24-13(20)16-9(12(18)19)7-23-11-8(15)5-4-6-10(11)17(21)22/h4-6,9H,7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyQPIFJEAPDQWUOH-UHFFFAOYSA-N
MW405.20 g/mol
LogP2.71
Rot. Bonds6

About 3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 77267687) has the molecular formula C14H17BrN2O7 and a molecular weight of 405.20 g/mol. Its IUPAC name is 3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID77267687
Molecular FormulaC14H17BrN2O7
Molecular Weight405.20 g/mol
Exact Mass404.02
IUPAC Name3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COc1c(Br)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H17BrN2O7/c1-14(2,3)24-13(20)16-9(12(18)19)7-23-11-8(15)5-4-6-10(11)17(21)22/h4-6,9H,7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyQPIFJEAPDQWUOH-UHFFFAOYSA-N
XLogP2.71
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 52.71
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)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386
3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175026389
(2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076750
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
CID 162467591
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
(2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140534698
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
3-(5-tert-butyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881294

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 77267687) is 3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(COc1c(Br)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QPIFJEAPDQWUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O7/c1-14(2,3)24-13(20)16-9(12(18)19)7-23-11-8(15)5-4-6-10(11)17(21)22/h4-6,9H,7H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 405.20 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 77267687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).