2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid

C21H22N2O5 — CID 56762767

IUPAC2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid
SMILESCOc1ccc(NC(=O)C2CCC2)c(NC(=O)Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C21H22N2O5/c1-28-15-9-10-17(23-20(25)13-6-4-7-13)18(12-15)22-19(24)11-14-5-2-3-8-16(14)21(26)27/h2-3,5,8-10,12-13H,4,6-7,11H2,1H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyTYVUFLKBIJBHOH-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.31
Rot. Bonds7

About 2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid

2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid (PubChem CID 56762767) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid
PubChem CID56762767
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid
SMILESCOc1ccc(NC(=O)C2CCC2)c(NC(=O)Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C21H22N2O5/c1-28-15-9-10-17(23-20(25)13-6-4-7-13)18(12-15)22-19(24)11-14-5-2-3-8-16(14)21(26)27/h2-3,5,8-10,12-13H,4,6-7,11H2,1H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyTYVUFLKBIJBHOH-UHFFFAOYSA-N
XLogP3.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059
cis-(1R,3S)-3-[[2-(cyclobutanecarbonylamino)-5-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390922
2-[(3-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 115411606
N-(2-amino-4-methoxyphenyl)cyclobutanecarboxamide
CID 16774141
N-(2-hydroxy-4-methoxyphenyl)cyclopentanecarboxamide
CID 146453828
N-(2-amino-5-methoxyphenyl)cyclobutanecarboxamide;hydrochloride
CID 119421373
N-(2-chloro-4-methoxyphenyl)cyclopentanecarboxamide
CID 110777920
N-(2-bromo-5-methoxyphenyl)cycloheptanecarboxamide
CID 62780708
4-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914466
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411151
2-(azepane-2-carbonylamino)-4-methoxybenzoic acid
CID 115411626
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid (CID 56762767) is 2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid is COc1ccc(NC(=O)C2CCC2)c(NC(=O)Cc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid?
The InChIKey is TYVUFLKBIJBHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-28-15-9-10-17(23-20(25)13-6-4-7-13)18(12-15)22-19(24)11-14-5-2-3-8-16(14)21(26)27/h2-3,5,8-10,12-13H,4,6-7,11H2,1H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid?
2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclobutanecarbonylamino)-5-methoxyanilino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 56762767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).