N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide

C12H20N2O6 — CID 88530643

IUPACN-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide
SMILESC=CC(=O)NCOCC(O)C(O)COCNC(=O)C=C
InChIInChI=1S/C12H20N2O6/c1-3-11(17)13-7-19-5-9(15)10(16)6-20-8-14-12(18)4-2/h3-4,9-10,15-16H,1-2,5-8H2,(H,13,17)(H,14,18)
InChIKeyUQBKHBLYXQVZOL-UHFFFAOYSA-N
MW288.30 g/mol
LogP-1.74
Rot. Bonds11

About N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide

N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide (PubChem CID 88530643) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide
PubChem CID88530643
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC NameN-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide
SMILESC=CC(=O)NCOCC(O)C(O)COCNC(=O)C=C
InChIInChI=1S/C12H20N2O6/c1-3-11(17)13-7-19-5-9(15)10(16)6-20-8-14-12(18)4-2/h3-4,9-10,15-16H,1-2,5-8H2,(H,13,17)(H,14,18)
InChIKeyUQBKHBLYXQVZOL-UHFFFAOYSA-N
XLogP-1.74
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide?
The IUPAC name of N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide (CID 88530643) is N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide?
The canonical SMILES for N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide is C=CC(=O)NCOCC(O)C(O)COCNC(=O)C=C.
What is the InChIKey of N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide?
The InChIKey is UQBKHBLYXQVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-3-11(17)13-7-19-5-9(15)10(16)6-20-8-14-12(18)4-2/h3-4,9-10,15-16H,1-2,5-8H2,(H,13,17)(H,14,18).
What are the key properties of N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide?
N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide has a molecular weight of 288.30 g/mol, XLogP of -1.74, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,3-dihydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]prop-2-enamide is sourced from PubChem (CID 88530643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).