5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid

C18H17NO6 — CID 125149392

IUPAC5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)cc1C(=O)O
InChIInChI=1S/C18H17NO6/c1-23-13-7-6-11(8-12(13)18(21)22)9-19-17(20)16-10-24-14-4-2-3-5-15(14)25-16/h2-8,16H,9-10H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyQEZLFWGJVVPQLG-INIZCTEOSA-N
MW343.34 g/mol
LogP1.85
Rot. Bonds5

About 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid

5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 125149392) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID125149392
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)cc1C(=O)O
InChIInChI=1S/C18H17NO6/c1-23-13-7-6-11(8-12(13)18(21)22)9-19-17(20)16-10-24-14-4-2-3-5-15(14)25-16/h2-8,16H,9-10H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyQEZLFWGJVVPQLG-INIZCTEOSA-N
XLogP1.85
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic 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

methyl 5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]-2-methoxybenzoate
CID 18089755
N-[[3-(phenoxymethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55904380
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125148607
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848
(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8857035
2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid
CID 125149324
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 110700805
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
N-[[3-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47087961
5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124687981
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid
CID 125148937

Frequently Asked Questions

What is the IUPAC name of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid (CID 125149392) is 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid is COc1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)cc1C(=O)O.
What is the InChIKey of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is QEZLFWGJVVPQLG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO6/c1-23-13-7-6-11(8-12(13)18(21)22)9-19-17(20)16-10-24-14-4-2-3-5-15(14)25-16/h2-8,16H,9-10H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1.
What are the key properties of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid?
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 343.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 125149392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).