2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C15H25NO7 — CID 118172822

IUPAC2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESNC(CCC1CCCCC1)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO7/c16-11(7-6-10-4-2-1-3-5-10)23-13(19)9-15(22,14(20)21)8-12(17)18/h10-11,22H,1-9,16H2,(H,17,18)(H,20,21)
InChIKeyGUQMGDDWHMTYPY-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.86
Rot. Bonds9

About 2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 118172822) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID118172822
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESNC(CCC1CCCCC1)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO7/c16-11(7-6-10-4-2-1-3-5-10)23-13(19)9-15(22,14(20)21)8-12(17)18/h10-11,22H,1-9,16H2,(H,17,18)(H,20,21)
InChIKeyGUQMGDDWHMTYPY-UHFFFAOYSA-N
XLogP0.86
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 57271405
2-[2-[(2S,3R,4S)-2-amino-1-cyclohexyl-4-hydroxy-6-methylheptan-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 70057837
lithium;2-(2-cyclohexyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 175408310
2-[2-(1,2-diaminocyclohexyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 77334019
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-amino-4-cyclohexylbutanoic acid;2,2,2-trifluoroacetic acid
CID 70021920
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
(2R)-2-amino-4-cyclohexyl-2-hydroxybutanoic acid
CID 18639738
(2S,3S)-2-amino-5-cyclohexyl-3-hydroxypentanoic acid
CID 157381240
trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate
CID 173324117
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 118172822) is 2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is NC(CCC1CCCCC1)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is GUQMGDDWHMTYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7/c16-11(7-6-10-4-2-1-3-5-10)23-13(19)9-15(22,14(20)21)8-12(17)18/h10-11,22H,1-9,16H2,(H,17,18)(H,20,21).
What are the key properties of 2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 331.37 g/mol, XLogP of 0.86, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-amino-3-cyclohexylpropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 118172822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).