methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate

C13H16N2O5 — CID 108512393

IUPACmethyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)NCC(C)O
InChIInChI=1S/C13H16N2O5/c1-8(16)7-14-11(17)12(18)15-10-6-4-3-5-9(10)13(19)20-2/h3-6,8,16H,7H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyGWKPDVHEOYSOIM-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.09
Rot. Bonds4

About methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate

methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate (PubChem CID 108512393) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate
PubChem CID108512393
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)NCC(C)O
InChIInChI=1S/C13H16N2O5/c1-8(16)7-14-11(17)12(18)15-10-6-4-3-5-9(10)13(19)20-2/h3-6,8,16H,7H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyGWKPDVHEOYSOIM-UHFFFAOYSA-N
XLogP-0.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(ethylamino)-2-oxoacetyl]amino]benzoate
CID 108512394
methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate
CID 108512526
methyl 2-(2-hydroxypropylamino)benzoate
CID 13220321
methyl 2-[[2-(2-hydroxyethylamino)-2-oxoacetyl]amino]benzoate
CID 108512450
methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
CID 3607334
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 108507696
N'-(2,3-dimethylphenyl)-N-[(2S)-2-hydroxypropyl]oxamide
CID 2223011
2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid
CID 139060617
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
N-[(2S)-2-hydroxypropyl]-N'-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]oxamide
CID 51815485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate (CID 108512393) is methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(=O)NCC(C)O.
What is the InChIKey of methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate?
The InChIKey is GWKPDVHEOYSOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(16)7-14-11(17)12(18)15-10-6-4-3-5-9(10)13(19)20-2/h3-6,8,16H,7H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate?
methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate has a molecular weight of 280.28 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108512393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).