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

C16H30N4O6S — CID 163288691

IUPAC2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCSN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H30N4O6S/c1-2-27-20-9-7-18(12-15(23)24)5-3-17(11-14(21)22)4-6-19(8-10-20)13-16(25)26/h2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyAHRBGVZPAPUYLU-UHFFFAOYSA-N
MW406.51 g/mol
LogP-0.87
Rot. Bonds8

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

2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 163288691) has the molecular formula C16H30N4O6S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID163288691
Molecular FormulaC16H30N4O6S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC Name2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCSN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H30N4O6S/c1-2-27-20-9-7-18(12-15(23)24)5-3-17(11-14(21)22)4-6-19(8-10-20)13-16(25)26/h2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyAHRBGVZPAPUYLU-UHFFFAOYSA-N
XLogP-0.87
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91338855
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43397406
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
CID 157263533
CID 157263533
2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90886776
2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid
CID 149028587

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 163288691) is 2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCSN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is AHRBGVZPAPUYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6S/c1-2-27-20-9-7-18(12-15(23)24)5-3-17(11-14(21)22)4-6-19(8-10-20)13-16(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-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 406.51 g/mol, XLogP of -0.87, 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-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 163288691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).