4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid

C21H37N5O9 — CID 154935167

IUPAC4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
SMILESCNC1OC1CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H37N5O9/c1-22-20-16(35-20)3-2-15(21(33)34)26-10-8-24(13-18(29)30)6-4-23(12-17(27)28)5-7-25(9-11-26)14-19(31)32/h15-16,20,22H,2-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyXCQWLILACJHWPX-UHFFFAOYSA-N
MW503.55 g/mol
LogP-2.36
Rot. Bonds12

About 4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid

4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid (PubChem CID 154935167) has the molecular formula C21H37N5O9 and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
PubChem CID154935167
Molecular FormulaC21H37N5O9
Molecular Weight503.55 g/mol
Exact Mass503.26
IUPAC Name4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
SMILESCNC1OC1CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H37N5O9/c1-22-20-16(35-20)3-2-15(21(33)34)26-10-8-24(13-18(29)30)6-4-23(12-17(27)28)5-7-25(9-11-26)14-19(31)32/h15-16,20,22H,2-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyXCQWLILACJHWPX-UHFFFAOYSA-N
XLogP-2.36
TPSA186.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 5-2.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[3-(propan-2-ylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 129093136
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
5-amino-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium
CID 87359298
2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543
(2R)-4-amino-2-[4,7-bis(carboxymethyl)-10-(2-nitroso-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid;ethanamine
CID 178131525
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The IUPAC name of 4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid (CID 154935167) is 4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid is CNC1OC1CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The InChIKey is XCQWLILACJHWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O9/c1-22-20-16(35-20)3-2-15(21(33)34)26-10-8-24(13-18(29)30)6-4-23(12-17(27)28)5-7-25(9-11-26)14-19(31)32/h15-16,20,22H,2-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid has a molecular weight of 503.55 g/mol, XLogP of -2.36, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)oxiran-2-yl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid is sourced from PubChem (CID 154935167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).