3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid

C19H21NO4 — CID 135741285

IUPAC3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C19H21NO4/c1-11-12(7-5-8-13(11)17(21)22)14-9-6-10-15(16(14)20)18(23)24-19(2,3)4/h5-10H,20H2,1-4H3,(H,21,22)
InChIKeyUBEJTHZHAPKAEZ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.90
Rot. Bonds3

About 3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid

3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid (PubChem CID 135741285) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid
PubChem CID135741285
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C19H21NO4/c1-11-12(7-5-8-13(11)17(21)22)14-9-6-10-15(16(14)20)18(23)24-19(2,3)4/h5-10H,20H2,1-4H3,(H,21,22)
InChIKeyUBEJTHZHAPKAEZ-UHFFFAOYSA-N
XLogP3.90
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 67060704
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228867
tert-butyl 2-amino-3-(2-methylprop-2-enoyloxy)benzoate
CID 118047130
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate
CID 135741492
4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride
CID 158778106
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid (CID 135741285) is 3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1cccc(C(=O)OC(C)(C)C)c1N.
What is the InChIKey of 3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid?
The InChIKey is UBEJTHZHAPKAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-11-12(7-5-8-13(11)17(21)22)14-9-6-10-15(16(14)20)18(23)24-19(2,3)4/h5-10H,20H2,1-4H3,(H,21,22).
What are the key properties of 3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid?
3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 135741285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).