2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid

C17H23N3O9 — CID 70498843

IUPAC2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid
SMILESCc1ccc(OCCO[N+](=O)[O-])c(C)c1NC(=O)C(C)N.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H19N3O5.C4H4O4/c1-8-4-5-11(20-6-7-21-16(18)19)9(2)12(8)15-13(17)10(3)14;5-3(6)1-2-4(7)8/h4-5,10H,6-7,14H2,1-3H3,(H,15,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJXKYSKRNURCCTQ-BTJKTKAUSA-N
MW413.38 g/mol
LogP0.89
Rot. Bonds9

About 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid

2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid (PubChem CID 70498843) has the molecular formula C17H23N3O9 and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid
PubChem CID70498843
Molecular FormulaC17H23N3O9
Molecular Weight413.38 g/mol
Exact Mass413.14
IUPAC Name2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid
SMILESCc1ccc(OCCO[N+](=O)[O-])c(C)c1NC(=O)C(C)N.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H19N3O5.C4H4O4/c1-8-4-5-11(20-6-7-21-16(18)19)9(2)12(8)15-13(17)10(3)14;5-3(6)1-2-4(7)8/h4-5,10H,6-7,14H2,1-3H3,(H,15,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJXKYSKRNURCCTQ-BTJKTKAUSA-N
XLogP0.89
TPSA191.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid 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 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid?
The IUPAC name of 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid (CID 70498843) is 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid is Cc1ccc(OCCO[N+](=O)[O-])c(C)c1NC(=O)C(C)N.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid?
The InChIKey is JXKYSKRNURCCTQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H19N3O5.C4H4O4/c1-8-4-5-11(20-6-7-21-16(18)19)9(2)12(8)15-13(17)10(3)14;5-3(6)1-2-4(7)8/h4-5,10H,6-7,14H2,1-3H3,(H,15,17);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid?
2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid has a molecular weight of 413.38 g/mol, XLogP of 0.89, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70498843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).