2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid

C14H24N2O6 — CID 167250780

IUPAC2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid
SMILESO=C(O)CC1CCN(CC(=O)O)CCC(CC(=O)O)CNC1
InChIInChI=1S/C14H24N2O6/c17-12(18)5-10-1-3-16(9-14(21)22)4-2-11(6-13(19)20)8-15-7-10/h10-11,15H,1-9H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyLNJQZYLAHICMEB-UHFFFAOYSA-N
MW316.35 g/mol
LogP-0.06
Rot. Bonds6

About 2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid

2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid (PubChem CID 167250780) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid
PubChem CID167250780
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid
SMILESO=C(O)CC1CCN(CC(=O)O)CCC(CC(=O)O)CNC1
InChIInChI=1S/C14H24N2O6/c17-12(18)5-10-1-3-16(9-14(21)22)4-2-11(6-13(19)20)8-15-7-10/h10-11,15H,1-9H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyLNJQZYLAHICMEB-UHFFFAOYSA-N
XLogP-0.06
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[1-[2-(2-methoxyethylamino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79608279
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
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2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
2-[1-[2-(methoxycarbonylamino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79605754
2-[4-(cyclopropylamino)piperidin-1-yl]acetic acid
CID 145176317

Frequently Asked Questions

What is the IUPAC name of 2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid?
The IUPAC name of 2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid (CID 167250780) is 2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid.
What is the SMILES notation for 2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid?
The canonical SMILES for 2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid is O=C(O)CC1CCN(CC(=O)O)CCC(CC(=O)O)CNC1.
What is the InChIKey of 2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid?
The InChIKey is LNJQZYLAHICMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O6/c17-12(18)5-10-1-3-16(9-14(21)22)4-2-11(6-13(19)20)8-15-7-10/h10-11,15H,1-9H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid?
2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid has a molecular weight of 316.35 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,9-bis(carboxymethyl)-1,6-diazecan-3-yl]acetic acid is sourced from PubChem (CID 167250780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).