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

C19H21NO4 — CID 53228867

IUPAC2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H21NO4/c1-12-15(9-6-10-16(12)17(21)22)13-7-5-8-14(11-13)20-18(23)24-19(2,3)4/h5-11H,1-4H3,(H,20,23)(H,21,22)
InChIKeyBEAHIEZGFDFFEN-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.71
Rot. Bonds3

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

2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid (PubChem CID 53228867) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
PubChem CID53228867
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H21NO4/c1-12-15(9-6-10-16(12)17(21)22)13-7-5-8-14(11-13)20-18(23)24-19(2,3)4/h5-11H,1-4H3,(H,20,23)(H,21,22)
InChIKeyBEAHIEZGFDFFEN-UHFFFAOYSA-N
XLogP4.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228883
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
6-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53229690
tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 70132915
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117489516
tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)phenyl]carbamate
CID 117465942
3-(3-hydroxyphenyl)-2-methylbenzoic acid
CID 53224960
tert-butyl N-(3-thiophen-3-ylphenyl)carbamate
CID 7176355
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
tert-butyl N-[3-(9H-indeno[2,1-b]pyridin-4-yl)phenyl]carbamate
CID 161316459
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid?
The IUPAC name of 2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid (CID 53228867) is 2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid is Cc1c(C(=O)O)cccc1-c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid?
The InChIKey is BEAHIEZGFDFFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-15(9-6-10-16(12)17(21)22)13-7-5-8-14(11-13)20-18(23)24-19(2,3)4/h5-11H,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid?
2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid is sourced from PubChem (CID 53228867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).