methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate

C18H39N5O2 — CID 20648204

IUPACmethyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate
SMILESCCN1CCN(CC)CCN(C(CN)C(=O)OC)CCN(CC)CC1
InChIInChI=1S/C18H39N5O2/c1-5-20-8-10-21(6-2)12-14-23(17(16-19)18(24)25-4)15-13-22(7-3)11-9-20/h17H,5-16,19H2,1-4H3
InChIKeyDSQJRYNSFWVCRO-UHFFFAOYSA-N
MW357.54 g/mol
LogP-0.23
Rot. Bonds6

About methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate

methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate (PubChem CID 20648204) has the molecular formula C18H39N5O2 and a molecular weight of 357.54 g/mol. Its IUPAC name is methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate
PubChem CID20648204
Molecular FormulaC18H39N5O2
Molecular Weight357.54 g/mol
Exact Mass357.31
IUPAC Namemethyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate
SMILESCCN1CCN(CC)CCN(C(CN)C(=O)OC)CCN(CC)CC1
InChIInChI=1S/C18H39N5O2/c1-5-20-8-10-21(6-2)12-14-23(17(16-19)18(24)25-4)15-13-22(7-3)11-9-20/h17H,5-16,19H2,1-4H3
InChIKeyDSQJRYNSFWVCRO-UHFFFAOYSA-N
XLogP-0.23
TPSA65.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate 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 methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate?
The IUPAC name of methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate (CID 20648204) is methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate.
What is the SMILES notation for methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate?
The canonical SMILES for methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate is CCN1CCN(CC)CCN(C(CN)C(=O)OC)CCN(CC)CC1.
What is the InChIKey of methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate?
The InChIKey is DSQJRYNSFWVCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O2/c1-5-20-8-10-21(6-2)12-14-23(17(16-19)18(24)25-4)15-13-22(7-3)11-9-20/h17H,5-16,19H2,1-4H3.
What are the key properties of methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate?
methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate has a molecular weight of 357.54 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)propanoate is sourced from PubChem (CID 20648204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).