2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid

C18H34N2O8 — CID 15241477

IUPAC2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid
SMILESCC(C(=O)O)N1CCOCCOCCN(C(C)C(=O)O)CCOCCOCC1
InChIInChI=1S/C18H34N2O8/c1-15(17(21)22)19-3-7-25-11-13-27-9-5-20(16(2)18(23)24)6-10-28-14-12-26-8-4-19/h15-16H,3-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMADLCBBWERZTPJ-UHFFFAOYSA-N
MW406.48 g/mol
LogP-0.38
Rot. Bonds4

About 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid

2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid (PubChem CID 15241477) has the molecular formula C18H34N2O8 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid.

Molecular Properties

Compound Name2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid
PubChem CID15241477
Molecular FormulaC18H34N2O8
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC Name2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid
SMILESCC(C(=O)O)N1CCOCCOCCN(C(C)C(=O)O)CCOCCOCC1
InChIInChI=1S/C18H34N2O8/c1-15(17(21)22)19-3-7-25-11-13-27-9-5-20(16(2)18(23)24)6-10-28-14-12-26-8-4-19/h15-16H,3-14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMADLCBBWERZTPJ-UHFFFAOYSA-N
XLogP-0.38
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid with MolForge

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Related Compounds

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CID 43104020
bis(2-morpholin-4-ylpropanamide);hydrate
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CID 43585425
methyl (2R)-2-morpholin-4-ylpropanoate
CID 30030777
(2R)-2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 127263393
2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 45074903
fluoro 2-morpholin-4-ylpropanoate
CID 169191902
2-hydroxy-2-morpholin-4-ylacetic acid
CID 12864793
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanoic acid
CID 20991583
3-methyl-2-morpholin-4-ylpentanoic acid
CID 61319548
(2R)-2-(4,4-difluoropiperidin-1-yl)propanoic acid
CID 129463029
fluoromethane;4-propan-2-ylmorpholine
CID 177187231

Frequently Asked Questions

What is the IUPAC name of 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid?
The IUPAC name of 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid (CID 15241477) is 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid.
What is the SMILES notation for 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid?
The canonical SMILES for 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid is CC(C(=O)O)N1CCOCCOCCN(C(C)C(=O)O)CCOCCOCC1.
What is the InChIKey of 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid?
The InChIKey is MADLCBBWERZTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O8/c1-15(17(21)22)19-3-7-25-11-13-27-9-5-20(16(2)18(23)24)6-10-28-14-12-26-8-4-19/h15-16H,3-14H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid?
2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid has a molecular weight of 406.48 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(1-carboxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propanoic acid is sourced from PubChem (CID 15241477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).