2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C16H28N4O8 — CID 175932653

IUPAC2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILES[2H]C(CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H28N4O8/c21-13(22)9-18-4-1-17(2-5-19(7-6-18)10-14(23)24)3-8-20(11-15(25)26)12-16(27)28/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/i8D
InChIKeyWQMDWBJCGNFKRK-BNEYPBHNSA-N
MW405.43 g/mol
LogP-2.45
Rot. Bonds11

About 2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 175932653) has the molecular formula C16H28N4O8 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID175932653
Molecular FormulaC16H28N4O8
Molecular Weight405.43 g/mol
Exact Mass405.20
IUPAC Name2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILES[2H]C(CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H28N4O8/c21-13(22)9-18-4-1-17(2-5-19(7-6-18)10-14(23)24)3-8-20(11-15(25)26)12-16(27)28/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/i8D
InChIKeyWQMDWBJCGNFKRK-BNEYPBHNSA-N
XLogP-2.45
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118005296
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 138736147
2-(aziridin-1-yl)acetic acid;2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid
CID 87329814
2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
CID 121481551
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
CID 169192584
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54672557
2-[4-(3-aminopropyl)piperazin-1-yl]acetic acid
CID 63653557
2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid
CID 122492628

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 175932653) is 2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is [2H]C(CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is WQMDWBJCGNFKRK-BNEYPBHNSA-N. The full InChI is InChI=1S/C16H28N4O8/c21-13(22)9-18-4-1-17(2-5-19(7-6-18)10-14(23)24)3-8-20(11-15(25)26)12-16(27)28/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/i8D.
What are the key properties of 2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 405.43 g/mol, XLogP of -2.45, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 175932653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).