3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

C13H26N4O4 — CID 68544794

IUPAC3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESO=C(O)CCN1CCNCCNCCN(CC(=O)O)CC1
InChIInChI=1S/C13H26N4O4/c18-12(19)1-6-16-7-4-14-2-3-15-5-8-17(10-9-16)11-13(20)21/h14-15H,1-11H2,(H,18,19)(H,20,21)
InChIKeyGBZHGDGSJKBQTC-UHFFFAOYSA-N
MW302.38 g/mol
LogP-1.66
Rot. Bonds5

About 3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (PubChem CID 68544794) has the molecular formula C13H26N4O4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
PubChem CID68544794
Molecular FormulaC13H26N4O4
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESO=C(O)CCN1CCNCCNCCN(CC(=O)O)CC1
InChIInChI=1S/C13H26N4O4/c18-12(19)1-6-16-7-4-14-2-3-15-5-8-17(10-9-16)11-13(20)21/h14-15H,1-11H2,(H,18,19)(H,20,21)
InChIKeyGBZHGDGSJKBQTC-UHFFFAOYSA-N
XLogP-1.66
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(Carboxymethyl)-beta-alanine
CID 281622
1,4,7-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane
CID 107830
Acetic acid,4,7,10-tetraazacyclododecane-1,7-diyl]bis
CID 387352
4-(Carboxymethyl)piperazine-2-carboxylic acid
CID 13491863
1,4,7,10-Tetraazacyclododecane-1,7-diacetic acid
CID 387353
(3R)-3-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanoic acid
CID 137637426
Ethylenediamine-N,N'-dipropionic acid
CID 535840
Ethylenediaminediacetic Acid Dipropionic Acid
CID 544630
(2S)-2-amino-3-[[(1S)-1-carboxy-2-[[(1S)-1-carboxyethyl]amino]ethyl]amino]propanoic acid
CID 137643398
1,4,7,10-Tetraazacyclododecane-1-acetic acid
CID 15774971
3-{[2-(Dimethylamino)ethyl]amino}-2-(methylamino)propanoic acid trihydrochloride
CID 138039817
1,4,8,11-Tetraazacyclotetradecane-1-acetic acid
CID 10858164

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The IUPAC name of 3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (CID 68544794) is 3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is O=C(O)CCN1CCNCCNCCN(CC(=O)O)CC1.
What is the InChIKey of 3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The InChIKey is GBZHGDGSJKBQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4/c18-12(19)1-6-16-7-4-14-2-3-15-5-8-17(10-9-16)11-13(20)21/h14-15H,1-11H2,(H,18,19)(H,20,21).
What are the key properties of 3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid has a molecular weight of 302.38 g/mol, XLogP of -1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is sourced from PubChem (CID 68544794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).