2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid

C14H15NO5 — CID 79277898

IUPAC2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cccc(OC)c1OC
InChIInChI=1S/C14H15NO5/c1-4-8-15(9-12(16)17)14(18)10-6-5-7-11(19-2)13(10)20-3/h1,5-7H,8-9H2,2-3H3,(H,16,17)
InChIKeyRYXQHPVNZGKVFS-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.86
Rot. Bonds6

About 2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid

2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid (PubChem CID 79277898) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
PubChem CID79277898
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cccc(OC)c1OC
InChIInChI=1S/C14H15NO5/c1-4-8-15(9-12(16)17)14(18)10-6-5-7-11(19-2)13(10)20-3/h1,5-7H,8-9H2,2-3H3,(H,16,17)
InChIKeyRYXQHPVNZGKVFS-UHFFFAOYSA-N
XLogP0.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279574
2-[(2-methoxypyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79280456
2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284197
2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79273925
2-[(5-methoxyisoquinolin-1-yl)-prop-2-ynylamino]acetic acid
CID 106536317
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
3-[carboxymethyl-(2-methoxybenzoyl)amino]propanoic acid
CID 82324907
2-[(2-amino-2-oxoethyl)-(2-hydroxy-3-methoxybenzoyl)amino]acetic acid
CID 107433916
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79279582
N-(3-chloropropyl)-N-ethyl-2,3-dimethoxybenzamide
CID 113469120
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2,3-dimethoxybenzamide
CID 78789446
2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79274704

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid (CID 79277898) is 2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cccc(OC)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid?
The InChIKey is RYXQHPVNZGKVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-4-8-15(9-12(16)17)14(18)10-6-5-7-11(19-2)13(10)20-3/h1,5-7H,8-9H2,2-3H3,(H,16,17).
What are the key properties of 2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid?
2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid has a molecular weight of 277.28 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79277898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).