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

C16H29N5O7 — CID 170576623

IUPAC2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(C(=O)O)N1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H29N5O7/c17-15(16(27)28)21-7-5-18(9-10-22)1-2-19(11-13(23)24)3-4-20(6-8-21)12-14(25)26/h10,15H,1-9,11-12,17H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyJUIYLWJSZYDAGY-UHFFFAOYSA-N
MW403.44 g/mol
LogP-3.05
Rot. Bonds8

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

2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170576623) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170576623
Molecular FormulaC16H29N5O7
Molecular Weight403.44 g/mol
Exact Mass403.21
IUPAC Name2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNC(C(=O)O)N1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H29N5O7/c17-15(16(27)28)21-7-5-18(9-10-22)1-2-19(11-13(23)24)3-4-20(6-8-21)12-14(25)26/h10,15H,1-9,11-12,17H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyJUIYLWJSZYDAGY-UHFFFAOYSA-N
XLogP-3.05
TPSA167.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 5-3.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
CID 155716063
2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid
CID 177001576
2-[1,5,7-tris(2-oxoethyl)-1,3,5,7-tetrazonan-3-yl]acetic acid
CID 166876851
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 153392352
(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 171599562

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170576623) is 2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC(C(=O)O)N1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is JUIYLWJSZYDAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7/c17-15(16(27)28)21-7-5-18(9-10-22)1-2-19(11-13(23)24)3-4-20(6-8-21)12-14(25)26/h10,15H,1-9,11-12,17H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 403.44 g/mol, XLogP of -3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170576623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).