2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid

C30H57N3O5 — CID 154984082

IUPAC2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid
SMILESCCCC1C(CCC)N1C(C(OCC(O)CO)C(=O)O)(N1C(CCC)C1CCC)N1C(CCC)C1CCC
InChIInChI=1S/C30H57N3O5/c1-7-13-22-23(14-8-2)31(22)30(28(29(36)37)38-20-21(35)19-34,32-24(15-9-3)25(32)16-10-4)33-26(17-11-5)27(33)18-12-6/h21-28,34-35H,7-20H2,1-6H3,(H,36,37)
InChIKeyYFDCCHYPYFAICC-UHFFFAOYSA-N
MW539.80 g/mol
LogP4.42
Rot. Bonds21

About 2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid

2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid (PubChem CID 154984082) has the molecular formula C30H57N3O5 and a molecular weight of 539.80 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid
PubChem CID154984082
Molecular FormulaC30H57N3O5
Molecular Weight539.80 g/mol
Exact Mass539.43
IUPAC Name2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid
SMILESCCCC1C(CCC)N1C(C(OCC(O)CO)C(=O)O)(N1C(CCC)C1CCC)N1C(CCC)C1CCC
InChIInChI=1S/C30H57N3O5/c1-7-13-22-23(14-8-2)31(22)30(28(29(36)37)38-20-21(35)19-34,32-24(15-9-3)25(32)16-10-4)33-26(17-11-5)27(33)18-12-6/h21-28,34-35H,7-20H2,1-6H3,(H,36,37)
InChIKeyYFDCCHYPYFAICC-UHFFFAOYSA-N
XLogP4.42
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.80
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic 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-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid?
The IUPAC name of 2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid (CID 154984082) is 2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid is CCCC1C(CCC)N1C(C(OCC(O)CO)C(=O)O)(N1C(CCC)C1CCC)N1C(CCC)C1CCC.
What is the InChIKey of 2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid?
The InChIKey is YFDCCHYPYFAICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O5/c1-7-13-22-23(14-8-2)31(22)30(28(29(36)37)38-20-21(35)19-34,32-24(15-9-3)25(32)16-10-4)33-26(17-11-5)27(33)18-12-6/h21-28,34-35H,7-20H2,1-6H3,(H,36,37).
What are the key properties of 2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid?
2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid has a molecular weight of 539.80 g/mol, XLogP of 4.42, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropoxy)-3,3,3-tris(2,3-dipropylaziridin-1-yl)propanoic acid is sourced from PubChem (CID 154984082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).