2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid

C16H29N5O7 — CID 175882712

IUPAC2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid
SMILESNC(=O)CC1(CC(=O)O)CCCCCCNNNNC1(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H29N5O7/c17-11(22)7-15(8-12(23)24)5-3-1-2-4-6-18-20-21-19-16(15,9-13(25)26)10-14(27)28/h18-21H,1-10H2,(H2,17,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyLBWFQDWBPSETCJ-UHFFFAOYSA-N
MW403.44 g/mol
LogP-0.92
Rot. Bonds8

About 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid

2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid (PubChem CID 175882712) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid
PubChem CID175882712
Molecular FormulaC16H29N5O7
Molecular Weight403.44 g/mol
Exact Mass403.21
IUPAC Name2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid
SMILESNC(=O)CC1(CC(=O)O)CCCCCCNNNNC1(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H29N5O7/c17-11(22)7-15(8-12(23)24)5-3-1-2-4-6-18-20-21-19-16(15,9-13(25)26)10-14(27)28/h18-21H,1-10H2,(H2,17,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyLBWFQDWBPSETCJ-UHFFFAOYSA-N
XLogP-0.92
TPSA203.11 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 5-0.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid with MolForge

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Related Compounds

2-[2,2-diamino-1-(carboxymethyl)cyclohexyl]acetic acid
CID 57123827
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
2-[4-(2-amino-2-oxoethyl)piperidin-4-yl]acetic acid
CID 70955898
2-(1-piperidin-4-ylcyclohexyl)acetamide
CID 139933994
1,2,3,4-tetrazacycloicosane
CID 68503706
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
3-cyclodecyldiazecane-3-carboxylic acid
CID 150459490
1-(carboxymethyl)cyclotridecane-1-carboxylic acid
CID 18620498
2-[1-(1-amino-2-oxopropyl)cyclohexyl]acetic acid
CID 70185847
1,2,3,4,5,6,7,8,9-nonazacyclodotriacontane-20-carboxylic acid
CID 176986817
carbanide;[1-(carboxymethyl)cyclohexyl]methylazanide;tungsten(2+)
CID 145459251
2-[1-(dimethylamino)cyclohexyl]acetamide
CID 10845205

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid?
The IUPAC name of 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid (CID 175882712) is 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid?
The canonical SMILES for 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid is NC(=O)CC1(CC(=O)O)CCCCCCNNNNC1(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid?
The InChIKey is LBWFQDWBPSETCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7/c17-11(22)7-15(8-12(23)24)5-3-1-2-4-6-18-20-21-19-16(15,9-13(25)26)10-14(27)28/h18-21H,1-10H2,(H2,17,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid?
2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid has a molecular weight of 403.44 g/mol, XLogP of -0.92, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-amino-2-oxoethyl)-5,5-bis(carboxymethyl)-1,2,3,4-tetrazacyclododec-6-yl]acetic acid is sourced from PubChem (CID 175882712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).