2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid

C12H11NO4 — CID 169485909

IUPAC2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccccc1C#CCO
InChIInChI=1S/C12H11NO4/c14-7-3-5-9-4-1-2-6-10(9)12(17)13-8-11(15)16/h1-2,4,6,14H,7-8H2,(H,13,17)(H,15,16)
InChIKeyAAQBUAZSHORFGD-UHFFFAOYSA-N
MW233.22 g/mol
LogP-0.16
Rot. Bonds3

About 2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid

2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid (PubChem CID 169485909) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid
PubChem CID169485909
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccccc1C#CCO
InChIInChI=1S/C12H11NO4/c14-7-3-5-9-4-1-2-6-10(9)12(17)13-8-11(15)16/h1-2,4,6,14H,7-8H2,(H,13,17)(H,15,16)
InChIKeyAAQBUAZSHORFGD-UHFFFAOYSA-N
XLogP-0.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(ethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 54921802
2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid
CID 170465448
N-[2-(carbamoylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)benzamide
CID 83115719
2-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]benzamide
CID 106342056
2-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106422353
2-(3-hydroxyprop-1-ynyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 60903757
2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231168
methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 54922071
2-(3-hydroxyprop-1-ynyl)-N-[(3-methylphenyl)methyl]benzamide
CID 60903217
2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide
CID 106005836
N-(3,5-dichlorophenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816523
N-(2,3-dichlorophenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60815627

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid (CID 169485909) is 2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccccc1C#CCO.
What is the InChIKey of 2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid?
The InChIKey is AAQBUAZSHORFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-7-3-5-9-4-1-2-6-10(9)12(17)13-8-11(15)16/h1-2,4,6,14H,7-8H2,(H,13,17)(H,15,16).
What are the key properties of 2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid?
2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid has a molecular weight of 233.22 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-hydroxyprop-1-ynyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 169485909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).