2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

C13H16BrNO4 — CID 165494210

IUPAC2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1c(Br)cccc1CC(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)19-12(18)15-11-8(7-10(16)17)5-4-6-9(11)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyGSAZPSGFBPIIIZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.42
Rot. Bonds3

About 2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (PubChem CID 165494210) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
PubChem CID165494210
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1c(Br)cccc1CC(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)19-12(18)15-11-8(7-10(16)17)5-4-6-9(11)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyGSAZPSGFBPIIIZ-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
tert-butyl N-[2-methoxy-6-(2-oxopropyl)phenyl]carbamate
CID 175297517
2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 54281589
2-[3-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetic acid
CID 68842909
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid
CID 175667065
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
CID 117494159
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate
CID 156869532
tert-butyl N-[2-hydroxy-6-[(1-hydroxycyclopropyl)methyl]phenyl]carbamate
CID 117447986

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (CID 165494210) is 2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is CC(C)(C)OC(=O)Nc1c(Br)cccc1CC(=O)O.
What is the InChIKey of 2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The InChIKey is GSAZPSGFBPIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(18)15-11-8(7-10(16)17)5-4-6-9(11)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid has a molecular weight of 330.18 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is sourced from PubChem (CID 165494210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).