2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid

C13H18N2O4 — CID 68729485

IUPAC2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)10(15)7-4-5-9(14)8(6-7)11(16)17/h4-6,10H,14-15H2,1-3H3,(H,16,17)
InChIKeyMAZHMHWMSCUJOU-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.31
Rot. Bonds3

About 2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid

2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid (PubChem CID 68729485) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
PubChem CID68729485
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)10(15)7-4-5-9(14)8(6-7)11(16)17/h4-6,10H,14-15H2,1-3H3,(H,16,17)
InChIKeyMAZHMHWMSCUJOU-UHFFFAOYSA-N
XLogP1.31
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553
CID 174697637
CID 174697637
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
tert-butyl 2-amino-2-[2-(aminomethyl)-4-pyridinyl]acetate
CID 70279325
tert-butyl 2-amino-2-[6-(aminomethyl)-3-pyridinyl]acetate
CID 67463487
tert-butyl 2-amino-2-[3-[4-(hydroxymethyl)phenyl]phenyl]acetate
CID 91229930
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid (CID 68729485) is 2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid is CC(C)(C)OC(=O)C(N)c1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
The InChIKey is MAZHMHWMSCUJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)10(15)7-4-5-9(14)8(6-7)11(16)17/h4-6,10H,14-15H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 68729485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).