2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C14H29N5O3 — CID 170568662

IUPAC2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESNC(=O)CN1CCCNCCN(CC(=O)O)CCCNCC1
InChIInChI=1S/C14H29N5O3/c15-13(20)11-18-7-1-3-17-6-10-19(12-14(21)22)8-2-4-16-5-9-18/h16-17H,1-12H2,(H2,15,20)(H,21,22)
InChIKeyBUTXZIQCUJEPNF-UHFFFAOYSA-N
MW315.42 g/mol
LogP-1.87
Rot. Bonds4

About 2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 170568662) has the molecular formula C14H29N5O3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID170568662
Molecular FormulaC14H29N5O3
Molecular Weight315.42 g/mol
Exact Mass315.23
IUPAC Name2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESNC(=O)CN1CCCNCCN(CC(=O)O)CCCNCC1
InChIInChI=1S/C14H29N5O3/c15-13(20)11-18-7-1-3-17-6-10-19(12-14(21)22)8-2-4-16-5-9-18/h16-17H,1-12H2,(H2,15,20)(H,21,22)
InChIKeyBUTXZIQCUJEPNF-UHFFFAOYSA-N
XLogP-1.87
TPSA110.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
ethane;2-piperazin-1-ylacetic acid
CID 143723779
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195
2-(azetidin-1-yl)acetamide
CID 18923030
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
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-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 170568662) is 2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is NC(=O)CN1CCCNCCN(CC(=O)O)CCCNCC1.
What is the InChIKey of 2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is BUTXZIQCUJEPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5O3/c15-13(20)11-18-7-1-3-17-6-10-19(12-14(21)22)8-2-4-16-5-9-18/h16-17H,1-12H2,(H2,15,20)(H,21,22).
What are the key properties of 2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 315.42 g/mol, XLogP of -1.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 170568662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).