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

C13H17NO5 — CID 114343332

IUPAC2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1cccc(O)c1O
InChIInChI=1S/C13H17NO5/c1-8(2)6-14(7-11(16)17)13(19)9-4-3-5-10(15)12(9)18/h3-5,8,15,18H,6-7H2,1-2H3,(H,16,17)
InChIKeyFOXSLNKTSFFSJZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.28
Rot. Bonds5

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

2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 114343332) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
PubChem CID114343332
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1cccc(O)c1O
InChIInChI=1S/C13H17NO5/c1-8(2)6-14(7-11(16)17)13(19)9-4-3-5-10(15)12(9)18/h3-5,8,15,18H,6-7H2,1-2H3,(H,16,17)
InChIKeyFOXSLNKTSFFSJZ-UHFFFAOYSA-N
XLogP1.28
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,6-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
CID 107687977
N,N-diethyl-2,3-dihydroxybenzamide
CID 15178612
2-[2,3-dihydro-1H-indene-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 120686044
2-[(2,4-difluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62034804
2-[1H-indazole-7-carbonyl(2-methylpropyl)amino]acetic acid
CID 119193195
2-[(2-methoxypyridine-3-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63072391
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
2-[(4-amino-2-fluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 103869280
N-ethyl-2,3-dihydroxy-N-propan-2-ylbenzamide
CID 114343923
N-ethyl-3-hydroxy-2-methyl-N-(2-methylpropyl)benzamide
CID 82830028
2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid
CID 79802326
2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 120517309

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid (CID 114343332) is 2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1cccc(O)c1O.
What is the InChIKey of 2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is FOXSLNKTSFFSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(2)6-14(7-11(16)17)13(19)9-4-3-5-10(15)12(9)18/h3-5,8,15,18H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid?
2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 267.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 114343332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).