2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C13H18N2O4 — CID 80688637

IUPAC2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(C(=O)O)c1N
InChIInChI=1S/C13H18N2O4/c1-7-5-8(6-9(10(7)14)11(16)17)15-12(18)19-13(2,3)4/h5-6H,14H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyHCPNGZSIYDJEPY-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.62
Rot. Bonds2

About 2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 80688637) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID80688637
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(C(=O)O)c1N
InChIInChI=1S/C13H18N2O4/c1-7-5-8(6-9(10(7)14)11(16)17)15-12(18)19-13(2,3)4/h5-6H,14H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyHCPNGZSIYDJEPY-UHFFFAOYSA-N
XLogP2.62
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-amino-3-cyano-5-methylphenyl)carbamate
CID 82013863
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
2-amino-3-methyl-5-(2,3,3-trimethylbutylamino)benzoic acid
CID 83143214
8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]quinoline-2-carboxylic acid
CID 129451004
CID 164562081
CID 164562081

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 80688637) is 2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is Cc1cc(NC(=O)OC(C)(C)C)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is HCPNGZSIYDJEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7-5-8(6-9(10(7)14)11(16)17)15-12(18)19-13(2,3)4/h5-6H,14H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 80688637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).