2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid

C13H27N5O3 — CID 57071289

IUPAC2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid
SMILESCC(C(=O)NCC(=O)O)N1CCNCCNCCNCC1
InChIInChI=1S/C13H27N5O3/c1-11(13(21)17-10-12(19)20)18-8-6-15-4-2-14-3-5-16-7-9-18/h11,14-16H,2-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyDMRSMGJNIXCHPG-UHFFFAOYSA-N
MW301.39 g/mol
LogP-2.34
Rot. Bonds4

About 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid

2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid (PubChem CID 57071289) has the molecular formula C13H27N5O3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid
PubChem CID57071289
Molecular FormulaC13H27N5O3
Molecular Weight301.39 g/mol
Exact Mass301.21
IUPAC Name2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid
SMILESCC(C(=O)NCC(=O)O)N1CCNCCNCCNCC1
InChIInChI=1S/C13H27N5O3/c1-11(13(21)17-10-12(19)20)18-8-6-15-4-2-14-3-5-16-7-9-18/h11,14-16H,2-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyDMRSMGJNIXCHPG-UHFFFAOYSA-N
XLogP-2.34
TPSA105.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-2.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic 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-[2-(4-oxopiperidin-1-yl)propanoylamino]acetic acid
CID 82041088
N-(2,2-difluoroethyl)-2-piperazin-1-ylpropanamide
CID 115407717
N-[2-(dimethylcarbamoylamino)ethyl]-2-piperazin-1-ylpropanamide
CID 83121763
N-pent-3-ynyl-2-piperazin-1-ylpropanamide
CID 116644676
N-(ethylcarbamoyl)-2-piperazin-1-ylpropanamide
CID 43089574
2-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]propanamide
CID 115189236
N-[(1-methylimidazol-2-yl)methyl]-2-piperazin-1-ylpropanamide
CID 55171775
N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
CID 62131979
N-[(4-methoxyphenyl)methyl]-2-piperazin-1-ylpropanamide
CID 43089556
2-piperazin-1-yl-N-(thiophen-3-ylmethyl)propanamide
CID 63244626
N-(4-methylsulfinylbutan-2-yl)-2-piperazin-1-ylpropanamide
CID 113493593
N-[(E)-but-2-enyl]-2-imidazolidin-1-ylpropanamide
CID 178011215

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid (CID 57071289) is 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid is CC(C(=O)NCC(=O)O)N1CCNCCNCCNCC1.
What is the InChIKey of 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid?
The InChIKey is DMRSMGJNIXCHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5O3/c1-11(13(21)17-10-12(19)20)18-8-6-15-4-2-14-3-5-16-7-9-18/h11,14-16H,2-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid?
2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid has a molecular weight of 301.39 g/mol, XLogP of -2.34, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4,7,10-tetrazacyclododec-1-yl)propanoylamino]acetic acid is sourced from PubChem (CID 57071289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).