2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid

C20H20N2O5 — CID 75429323

IUPAC2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)NCC(=O)O)c2)cc1
InChIInChI=1S/C20H20N2O5/c1-13-5-7-14(8-6-13)17(23)9-10-18(24)22-16-4-2-3-15(11-16)20(27)21-12-19(25)26/h2-8,11H,9-10,12H2,1H3,(H,21,27)(H,22,24)(H,25,26)
InChIKeyORHLBJGRLRJDQW-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.41
Rot. Bonds8

About 2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid

2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid (PubChem CID 75429323) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid
PubChem CID75429323
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)NCC(=O)O)c2)cc1
InChIInChI=1S/C20H20N2O5/c1-13-5-7-14(8-6-13)17(23)9-10-18(24)22-16-4-2-3-15(11-16)20(27)21-12-19(25)26/h2-8,11H,9-10,12H2,1H3,(H,21,27)(H,22,24)(H,25,26)
InChIKeyORHLBJGRLRJDQW-UHFFFAOYSA-N
XLogP2.41
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]acetic acid
CID 90870302
4-(4-methylphenyl)-4-oxo-N-phenylbutanamide
CID 956933
N-[2-(3-acetylanilino)-2-oxoethyl]-4-methylbenzamide
CID 34830762
N-(3-methylphenyl)-4-oxo-4-phenylbutanamide
CID 7779680
N-(3-fluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 26579364
N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 26757675
4-(4-methylphenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 27334790
N-(3-acetamidophenyl)-4-oxo-4-phenylbutanamide
CID 17418766
2-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]acetic acid
CID 108796240
N-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 51220151
N-(2-anilino-2-oxoethyl)-4-methylbenzamide
CID 4010991
N-[3-[(dimethylamino)methyl]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 86979126

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid (CID 75429323) is 2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid is Cc1ccc(C(=O)CCC(=O)Nc2cccc(C(=O)NCC(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid?
The InChIKey is ORHLBJGRLRJDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13-5-7-14(8-6-13)17(23)9-10-18(24)22-16-4-2-3-15(11-16)20(27)21-12-19(25)26/h2-8,11H,9-10,12H2,1H3,(H,21,27)(H,22,24)(H,25,26).
What are the key properties of 2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid?
2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid has a molecular weight of 368.39 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 75429323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).