2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C17H32N4O6 — CID 87851635

IUPAC2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H32N4O6/c1-15(23)12-19-4-2-18(10-11-22)3-5-20(13-16(24)25)8-9-21(7-6-19)14-17(26)27/h11,15,23H,2-10,12-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyAUULWKOOFCLXAG-UHFFFAOYSA-N
MW388.47 g/mol
LogP-2.04
Rot. Bonds8

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

2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 87851635) has the molecular formula C17H32N4O6 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID87851635
Molecular FormulaC17H32N4O6
Molecular Weight388.47 g/mol
Exact Mass388.23
IUPAC Name2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H32N4O6/c1-15(23)12-19-4-2-18(10-11-22)3-5-20(13-16(24)25)8-9-21(7-6-19)14-17(26)27/h11,15,23H,2-10,12-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyAUULWKOOFCLXAG-UHFFFAOYSA-N
XLogP-2.04
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 5-2.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 87851635) is 2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is AUULWKOOFCLXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O6/c1-15(23)12-19-4-2-18(10-11-22)3-5-20(13-16(24)25)8-9-21(7-6-19)14-17(26)27/h11,15,23H,2-10,12-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 388.47 g/mol, XLogP of -2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-(2-hydroxypropyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 87851635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).