2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid

C16H16N4O4 — CID 142911227

IUPAC2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
SMILESNc1ccc(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1N
InChIInChI=1S/C16H16N4O4/c17-12-6-3-10(7-13(12)18)16(24)20-11-4-1-9(2-5-11)15(23)19-8-14(21)22/h1-7H,8,17-18H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeyOVNIMKMUGPFHQQ-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.92
Rot. Bonds5

About 2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid

2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid (PubChem CID 142911227) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
PubChem CID142911227
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
SMILESNc1ccc(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1N
InChIInChI=1S/C16H16N4O4/c17-12-6-3-10(7-13(12)18)16(24)20-11-4-1-9(2-5-11)15(23)19-8-14(21)22/h1-7H,8,17-18H2,(H,19,23)(H,20,24)(H,21,22)
InChIKeyOVNIMKMUGPFHQQ-UHFFFAOYSA-N
XLogP0.92
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(4-amino-3-hydrazinylbenzoyl)amino]benzoyl]amino]acetic acid
CID 149334447
3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid
CID 142223686
2-[[4-[(3-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434759
2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434704
2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
CID 45435057
2-[[4-[(2-amino-4-methoxybenzoyl)amino]benzoyl]amino]acetic acid
CID 110452010
2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 91819622
2-[[3-amino-4-(dimethylamino)benzoyl]amino]acetic acid
CID 110488287
2-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]acetic acid
CID 90870302
2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 84552256
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
2-[[4-(dimethylcarbamoylamino)benzoyl]amino]acetic acid
CID 61196082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid (CID 142911227) is 2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid is Nc1ccc(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1N.
What is the InChIKey of 2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid?
The InChIKey is OVNIMKMUGPFHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c17-12-6-3-10(7-13(12)18)16(24)20-11-4-1-9(2-5-11)15(23)19-8-14(21)22/h1-7H,8,17-18H2,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid?
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid has a molecular weight of 328.33 g/mol, XLogP of 0.92, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 142911227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).