5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid

C12H19NO4 — CID 87383142

IUPAC5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid
SMILESC=C(CCCN(CC1CO1)CC1CO1)C(=O)O
InChIInChI=1S/C12H19NO4/c1-9(12(14)15)3-2-4-13(5-10-7-16-10)6-11-8-17-11/h10-11H,1-8H2,(H,14,15)
InChIKeyGSVSOAFIGTTYOD-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.51
Rot. Bonds9

About 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid

5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid (PubChem CID 87383142) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid
PubChem CID87383142
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid
SMILESC=C(CCCN(CC1CO1)CC1CO1)C(=O)O
InChIInChI=1S/C12H19NO4/c1-9(12(14)15)3-2-4-13(5-10-7-16-10)6-11-8-17-11/h10-11H,1-8H2,(H,14,15)
InChIKeyGSVSOAFIGTTYOD-UHFFFAOYSA-N
XLogP0.51
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid 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

2-methylidene-7-(oxiran-2-yl)heptanoic acid
CID 57153387
4-(diethylamino)-2-methylidenebutanoic acid;5-(diethylamino)-2-methylidenepentanoic acid
CID 87949068
5-(dioctylamino)-2-methylidenepentanoic acid
CID 22725816
N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid
CID 18955534
2-[bis(oxiran-2-ylmethyl)amino]acetic acid
CID 19695060
14-(diethylamino)-2-methylidenetetradecanoic acid
CID 54053311
2,11-dimethylidenedodecanedioic acid
CID 20542368
ethane-1,2-diol;bis(2-(oxiran-2-ylmethyl)prop-2-enoic acid)
CID 174976815
2-methylidenehexanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87254151
methyl(oxiran-2-ylmethyl)carbamic acid
CID 87093362
ethane;2-methylidenehexanoic acid
CID 162072915
N,N-dimethyl-N'-(oxiran-2-ylmethyl)-N'-[[(2R)-oxiran-2-yl]methyl]methanediamine
CID 166989099

Frequently Asked Questions

What is the IUPAC name of 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid?
The IUPAC name of 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid (CID 87383142) is 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid.
What is the SMILES notation for 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid?
The canonical SMILES for 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid is C=C(CCCN(CC1CO1)CC1CO1)C(=O)O.
What is the InChIKey of 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid?
The InChIKey is GSVSOAFIGTTYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9(12(14)15)3-2-4-13(5-10-7-16-10)6-11-8-17-11/h10-11H,1-8H2,(H,14,15).
What are the key properties of 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid?
5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(oxiran-2-ylmethyl)amino]-2-methylidenepentanoic acid is sourced from PubChem (CID 87383142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).