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

C16H30N4O7 — CID 90886776

IUPAC2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H30N4O7/c1-27-13-20-8-6-18(11-15(23)24)4-2-17(10-14(21)22)3-5-19(7-9-20)12-16(25)26/h2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyLZIOGSXQPJQKBY-UHFFFAOYSA-N
MW390.44 g/mol
LogP-1.93
Rot. Bonds8

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

2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 90886776) has the molecular formula C16H30N4O7 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID90886776
Molecular FormulaC16H30N4O7
Molecular Weight390.44 g/mol
Exact Mass390.21
IUPAC Name2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H30N4O7/c1-27-13-20-8-6-18(11-15(23)24)4-2-17(10-14(21)22)3-5-19(7-9-20)12-16(25)26/h2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyLZIOGSXQPJQKBY-UHFFFAOYSA-N
XLogP-1.93
TPSA134.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
1,4-bis(methoxymethyl)piperazine
CID 15759078
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]acetic acid
CID 104564764
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]acetic acid
CID 56716645
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4-(methoxymethyl)-4-methylpiperidin-1-yl]acetic acid
CID 121203104
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
CID 157263533
CID 157263533

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 90886776) is 2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is LZIOGSXQPJQKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O7/c1-27-13-20-8-6-18(11-15(23)24)4-2-17(10-14(21)22)3-5-19(7-9-20)12-16(25)26/h2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 390.44 g/mol, XLogP of -1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 90886776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).