2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C18H32N4O7 — CID 89281949

IUPAC2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=CCN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1
InChIInChI=1S/C18H32N4O7/c23-12-11-19-3-1-4-21(14-17(26)27)9-10-22(15-18(28)29)6-2-5-20(8-7-19)13-16(24)25/h12H,1-11,13-15H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyXQTKVDQOSJWPGW-UHFFFAOYSA-N
MW416.48 g/mol
LogP-1.56
Rot. Bonds8

About 2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 89281949) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID89281949
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=CCN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1
InChIInChI=1S/C18H32N4O7/c23-12-11-19-3-1-4-21(14-17(26)27)9-10-22(15-18(28)29)6-2-5-20(8-7-19)13-16(24)25/h12H,1-11,13-15H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyXQTKVDQOSJWPGW-UHFFFAOYSA-N
XLogP-1.56
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 5-1.56
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-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 89281949) is 2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=CCN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is XQTKVDQOSJWPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c23-12-11-19-3-1-4-21(14-17(26)27)9-10-22(15-18(28)29)6-2-5-20(8-7-19)13-16(24)25/h12H,1-11,13-15H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 416.48 g/mol, XLogP of -1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-bis(carboxymethyl)-11-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 89281949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).