prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate

C12H12N2O4 — CID 82534092

IUPACprop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate
SMILESC#CCOC(=O)c1ccc(NC(=O)CN)c(O)c1
InChIInChI=1S/C12H12N2O4/c1-2-5-18-12(17)8-3-4-9(10(15)6-8)14-11(16)7-13/h1,3-4,6,15H,5,7,13H2,(H,14,16)
InChIKeyUZKPLKBYQOXNNA-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.08
Rot. Bonds4

About prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate

prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate (PubChem CID 82534092) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate
PubChem CID82534092
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameprop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate
SMILESC#CCOC(=O)c1ccc(NC(=O)CN)c(O)c1
InChIInChI=1S/C12H12N2O4/c1-2-5-18-12(17)8-3-4-9(10(15)6-8)14-11(16)7-13/h1,3-4,6,15H,5,7,13H2,(H,14,16)
InChIKeyUZKPLKBYQOXNNA-UHFFFAOYSA-N
XLogP0.08
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate
CID 82350156
methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
CID 82350205
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate
CID 75392071
prop-2-ynyl 3-(ethylamino)benzoate
CID 82534182
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate
CID 82350119
methyl 4-[(2-aminoacetyl)amino]-3-propoxybenzoate
CID 82350124
methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
CID 108767226
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514
prop-2-ynyl 3-(bromomethyl)benzoate
CID 82534112

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate?
The IUPAC name of prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate (CID 82534092) is prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate.
What is the SMILES notation for prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate?
The canonical SMILES for prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate is C#CCOC(=O)c1ccc(NC(=O)CN)c(O)c1.
What is the InChIKey of prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate?
The InChIKey is UZKPLKBYQOXNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-5-18-12(17)8-3-4-9(10(15)6-8)14-11(16)7-13/h1,3-4,6,15H,5,7,13H2,(H,14,16).
What are the key properties of prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate?
prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate has a molecular weight of 248.24 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate is sourced from PubChem (CID 82534092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).