2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid

C17H22N2O7 — CID 70190338

IUPAC2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid
SMILESN[C@@H]1CCC(OC(C(=O)O)C(O)(C(=O)O)C(=O)c2ccccc2)C[C@H]1N
InChIInChI=1S/C17H22N2O7/c18-11-7-6-10(8-12(11)19)26-14(15(21)22)17(25,16(23)24)13(20)9-4-2-1-3-5-9/h1-5,10-12,14,25H,6-8,18-19H2,(H,21,22)(H,23,24)/t10?,11-,12-,14?,17?/m1/s1
InChIKeyFWACHPWNLSMRGK-QWLYZJRRSA-N
MW366.37 g/mol
LogP-0.64
Rot. Bonds7

About 2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid

2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid (PubChem CID 70190338) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid
PubChem CID70190338
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid
SMILESN[C@@H]1CCC(OC(C(=O)O)C(O)(C(=O)O)C(=O)c2ccccc2)C[C@H]1N
InChIInChI=1S/C17H22N2O7/c18-11-7-6-10(8-12(11)19)26-14(15(21)22)17(25,16(23)24)13(20)9-4-2-1-3-5-9/h1-5,10-12,14,25H,6-8,18-19H2,(H,21,22)(H,23,24)/t10?,11-,12-,14?,17?/m1/s1
InChIKeyFWACHPWNLSMRGK-QWLYZJRRSA-N
XLogP-0.64
TPSA173.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid?
The IUPAC name of 2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid (CID 70190338) is 2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid?
The canonical SMILES for 2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid is N[C@@H]1CCC(OC(C(=O)O)C(O)(C(=O)O)C(=O)c2ccccc2)C[C@H]1N.
What is the InChIKey of 2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid?
The InChIKey is FWACHPWNLSMRGK-QWLYZJRRSA-N. The full InChI is InChI=1S/C17H22N2O7/c18-11-7-6-10(8-12(11)19)26-14(15(21)22)17(25,16(23)24)13(20)9-4-2-1-3-5-9/h1-5,10-12,14,25H,6-8,18-19H2,(H,21,22)(H,23,24)/t10?,11-,12-,14?,17?/m1/s1.
What are the key properties of 2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid?
2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid has a molecular weight of 366.37 g/mol, XLogP of -0.64, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-[(3R,4R)-3,4-diaminocyclohexyl]oxy-2-hydroxybutanedioic acid is sourced from PubChem (CID 70190338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).