2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid

C13H21NO6 — CID 79893609

IUPAC2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H21NO6/c15-11(16)8-14(9-12(17)18)10-1-4-20-13(7-10)2-5-19-6-3-13/h10H,1-9H2,(H,15,16)(H,17,18)
InChIKeyNKMTYSSKLCGIFU-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.19
Rot. Bonds5

About 2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid

2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid (PubChem CID 79893609) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid
PubChem CID79893609
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H21NO6/c15-11(16)8-14(9-12(17)18)10-1-4-20-13(7-10)2-5-19-6-3-13/h10H,1-9H2,(H,15,16)(H,17,18)
InChIKeyNKMTYSSKLCGIFU-UHFFFAOYSA-N
XLogP0.19
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,6-Dioxaspiro[4.5]decan-9-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79898789
2-[1,9-Dioxaspiro[5.5]undecan-4-yl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79902936
2-[4-(2-Ethyl-2-methyloxan-4-yl)piperazin-1-yl]acetic acid
CID 65055333
2-[(2-Ethyl-2-methyloxan-4-yl)-methylamino]acetic acid
CID 65056226
2-[(2-Ethyl-2-methyloxan-4-yl)-propan-2-ylamino]acetic acid
CID 65056936
2-[Cyclopropyl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid
CID 65057470
2-[Butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid
CID 65057928
2-[Cyclopentyl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid
CID 65058256
2-[(2-Ethyl-2-methyloxan-4-yl)-methylamino]propanoic acid
CID 65059831
2-[Ethyl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid
CID 65063584
2-[(2-Ethyl-2-methyloxan-4-yl)-(2-methylpropyl)amino]acetic acid
CID 65065066
2-[(2-Ethyl-2-methyloxan-4-yl)-propylamino]acetic acid
CID 65065073

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid (CID 79893609) is 2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid is O=C(O)CN(CC(=O)O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid?
The InChIKey is NKMTYSSKLCGIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c15-11(16)8-14(9-12(17)18)10-1-4-20-13(7-10)2-5-19-6-3-13/h10H,1-9H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid?
2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid has a molecular weight of 287.31 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetic acid is sourced from PubChem (CID 79893609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).