2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid

C9H10N2O5 — CID 140974704

IUPAC2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid
SMILESNc1c(O)cc(C(=O)NCC(=O)O)cc1O
InChIInChI=1S/C9H10N2O5/c10-8-5(12)1-4(2-6(8)13)9(16)11-3-7(14)15/h1-2,12-13H,3,10H2,(H,11,16)(H,14,15)
InChIKeyDMUVCOLYXKXPRA-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.51
Rot. Bonds3

About 2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid

2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid (PubChem CID 140974704) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid
PubChem CID140974704
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid
SMILESNc1c(O)cc(C(=O)NCC(=O)O)cc1O
InChIInChI=1S/C9H10N2O5/c10-8-5(12)1-4(2-6(8)13)9(16)11-3-7(14)15/h1-2,12-13H,3,10H2,(H,11,16)(H,14,15)
InChIKeyDMUVCOLYXKXPRA-UHFFFAOYSA-N
XLogP-0.51
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3,5-dihydroxybenzoic acid
CID 51346171
2-[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]acetic acid
CID 24711531
2-[(3-amino-5-ethoxybenzoyl)amino]acetic acid
CID 114263436
2-benzamidoacetic acid;hydrofluoride
CID 174760685
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
bis(4-amino-3,5-dihydroxyphenyl)methanone
CID 151612756
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
2-[[2-[(3,5-difluorobenzoyl)amino]acetyl]amino]acetic acid
CID 43387598
2-[(5-hydroxypyridine-3-carbonyl)amino]acetic acid
CID 770223
2-[(3-chloro-5-fluorobenzoyl)amino]acetic acid
CID 175668363
2-[(5-chloro-2-hydroxybenzoyl)amino]acetic acid
CID 15858288
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid?
The IUPAC name of 2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid (CID 140974704) is 2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid is Nc1c(O)cc(C(=O)NCC(=O)O)cc1O.
What is the InChIKey of 2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid?
The InChIKey is DMUVCOLYXKXPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c10-8-5(12)1-4(2-6(8)13)9(16)11-3-7(14)15/h1-2,12-13H,3,10H2,(H,11,16)(H,14,15).
What are the key properties of 2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid?
2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid has a molecular weight of 226.19 g/mol, XLogP of -0.51, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,5-dihydroxybenzoyl)amino]acetic acid is sourced from PubChem (CID 140974704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).