2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C12H20N2O7 — CID 77334019

IUPAC2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESNC1CCCCC1(N)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O7/c13-7-3-1-2-4-12(7,14)21-9(17)6-11(20,10(18)19)5-8(15)16/h7,20H,1-6,13-14H2,(H,15,16)(H,18,19)
InChIKeyKTYPZYIMSLFOCB-UHFFFAOYSA-N
MW304.30 g/mol
LogP-1.23
Rot. Bonds6

About 2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 77334019) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID77334019
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESNC1CCCCC1(N)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O7/c13-7-3-1-2-4-12(7,14)21-9(17)6-11(20,10(18)19)5-8(15)16/h7,20H,1-6,13-14H2,(H,15,16)(H,18,19)
InChIKeyKTYPZYIMSLFOCB-UHFFFAOYSA-N
XLogP-1.23
TPSA173.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

lithium;2-(2-cyclohexyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 175408310
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 118172822
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
(2S)-2-hydroxy-2-[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]butanedioic acid
CID 100899929
trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate
CID 173324117
2-[2-(2-adamantyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 175096212
sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;hydroxide;hydrochloride
CID 86661525

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 77334019) is 2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid is NC1CCCCC1(N)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is KTYPZYIMSLFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O7/c13-7-3-1-2-4-12(7,14)21-9(17)6-11(20,10(18)19)5-8(15)16/h7,20H,1-6,13-14H2,(H,15,16)(H,18,19).
What are the key properties of 2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 304.30 g/mol, XLogP of -1.23, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 77334019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).