[1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate

C12H14N2O5 — CID 19981544

IUPAC[1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate
SMILESCNC(=O)CC(OC(=O)c1ccccc1O)C(N)=O
InChIInChI=1S/C12H14N2O5/c1-14-10(16)6-9(11(13)17)19-12(18)7-4-2-3-5-8(7)15/h2-5,9,15H,6H2,1H3,(H2,13,17)(H,14,16)
InChIKeyRAVWQHZRXPIUPQ-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.46
Rot. Bonds5

About [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate

[1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate (PubChem CID 19981544) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate
PubChem CID19981544
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name[1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate
SMILESCNC(=O)CC(OC(=O)c1ccccc1O)C(N)=O
InChIInChI=1S/C12H14N2O5/c1-14-10(16)6-9(11(13)17)19-12(18)7-4-2-3-5-8(7)15/h2-5,9,15H,6H2,1H3,(H2,13,17)(H,14,16)
InChIKeyRAVWQHZRXPIUPQ-UHFFFAOYSA-N
XLogP-0.46
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate 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

diacetyl 2-(2-hydroxybenzoyl)oxybutanedioate
CID 174425126
methyl 2-hydroxybenzoate;urea
CID 174888687
[(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate
CID 140582334
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797960
1,3-dihydroxypropan-2-yl 2-hydroxybenzoate
CID 23654554
(2-amino-1-sulfanylethyl) 2-hydroxybenzoate
CID 140650856
[3-(methylamino)-3-oxo-1-phenylpropyl] carbamate
CID 175179381
[2-(carbamoylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 7890640
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
CID 71111006
CID 71111006
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
acetic acid;1-(ethylamino)ethyl 2-hydroxybenzoate
CID 174870580

Frequently Asked Questions

What is the IUPAC name of [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate (CID 19981544) is [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate is CNC(=O)CC(OC(=O)c1ccccc1O)C(N)=O.
What is the InChIKey of [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate?
The InChIKey is RAVWQHZRXPIUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-14-10(16)6-9(11(13)17)19-12(18)7-4-2-3-5-8(7)15/h2-5,9,15H,6H2,1H3,(H2,13,17)(H,14,16).
What are the key properties of [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate?
[1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate has a molecular weight of 266.25 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate is sourced from PubChem (CID 19981544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).