2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H32N4O7S — CID 167028279

IUPAC2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(S)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H32N4O7S/c1-14(30)15(23)10-19-2-4-20(11-16(24)25)6-8-22(13-18(28)29)9-7-21(5-3-19)12-17(26)27/h14,30H,2-13H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyBGLHQJMKYUGLEK-UHFFFAOYSA-N
MW448.54 g/mol
LogP-1.65
Rot. Bonds9

About 2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167028279) has the molecular formula C18H32N4O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID167028279
Molecular FormulaC18H32N4O7S
Molecular Weight448.54 g/mol
Exact Mass448.20
IUPAC Name2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(S)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H32N4O7S/c1-14(30)15(23)10-19-2-4-20(11-16(24)25)6-8-22(13-18(28)29)9-7-21(5-3-19)12-17(26)27/h14,30H,2-13H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyBGLHQJMKYUGLEK-UHFFFAOYSA-N
XLogP-1.65
TPSA141.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 6398176
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2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
2-[4-[2-(methylamino)propanoyl]piperazin-1-yl]acetic acid
CID 62638618
2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177168560
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4-(2-methylpentanoyl)piperazin-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167028279) is 2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(S)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BGLHQJMKYUGLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7S/c1-14(30)15(23)10-19-2-4-20(11-16(24)25)6-8-22(13-18(28)29)9-7-21(5-3-19)12-17(26)27/h14,30H,2-13H2,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 448.54 g/mol, XLogP of -1.65, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167028279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).