2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid

C18H32N4O7 — CID 121481551

IUPAC2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(=O)CN(CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)CC(=O)O
InChIInChI=1S/C18H32N4O7/c1-15(23)11-22(14-18(28)29)4-2-3-19-5-7-20(12-16(24)25)9-10-21(8-6-19)13-17(26)27/h2-14H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyYUYRCTBUAQKAMI-UHFFFAOYSA-N
MW416.48 g/mol
LogP-1.56
Rot. Bonds12

About 2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 121481551) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID121481551
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(=O)CN(CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)CC(=O)O
InChIInChI=1S/C18H32N4O7/c1-15(23)11-22(14-18(28)29)4-2-3-19-5-7-20(12-16(24)25)9-10-21(8-6-19)13-17(26)27/h2-14H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyYUYRCTBUAQKAMI-UHFFFAOYSA-N
XLogP-1.56
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
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

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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-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid
CID 121480428
2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 175932653
2-[7-[2-[carboxymethyl(ethyl)amino]ethyl]-4-ethyl-1,4,7-triazecan-1-yl]acetic acid
CID 169192584
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
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
sodium;2-[2-[bis(2-oxopropyl)amino]ethyl-(carboxymethyl)amino]acetic acid;iron(2+)
CID 25052150
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
2-[4-(3-aminopropyl)piperazin-1-yl]acetic acid
CID 63653557

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid (CID 121481551) is 2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid is CC(=O)CN(CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)CC(=O)O.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is YUYRCTBUAQKAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-15(23)11-22(14-18(28)29)4-2-3-19-5-7-20(12-16(24)25)9-10-21(8-6-19)13-17(26)27/h2-14H2,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 416.48 g/mol, XLogP of -1.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 121481551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).