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

C17H32N4O6S — CID 134517440

IUPAC2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(S)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H32N4O6S/c1-14(28)10-18-2-4-19(11-15(22)23)6-8-21(13-17(26)27)9-7-20(5-3-18)12-16(24)25/h14,28H,2-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyAPNMZWYYEFRPJT-UHFFFAOYSA-N
MW420.53 g/mol
LogP-1.22
Rot. Bonds8

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

2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 134517440) has the molecular formula C17H32N4O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID134517440
Molecular FormulaC17H32N4O6S
Molecular Weight420.53 g/mol
Exact Mass420.20
IUPAC Name2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(S)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H32N4O6S/c1-14(28)10-18-2-4-19(11-15(22)23)6-8-21(13-17(26)27)9-7-20(5-3-18)12-16(24)25/h14,28H,2-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyAPNMZWYYEFRPJT-UHFFFAOYSA-N
XLogP-1.22
TPSA124.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167028279
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-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]acetic acid
CID 56716645
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4-[2-(methylamino)propanoyl]piperazin-1-yl]acetic acid
CID 62638618
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
CID 43521431
2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166881958

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 134517440) is 2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(S)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-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is APNMZWYYEFRPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O6S/c1-14(28)10-18-2-4-19(11-15(22)23)6-8-21(13-17(26)27)9-7-20(5-3-18)12-16(24)25/h14,28H,2-13H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 420.53 g/mol, XLogP of -1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 134517440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).