methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate

C20H28N2O6 — CID 68786677

IUPACmethyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)C(O)C(O)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O6/c1-28-20(27)15-9-7-14(8-10-15)12-22-19(26)17(24)16(23)18(25)21-11-13-5-3-2-4-6-13/h2-6,14-17,23-24H,7-12H2,1H3,(H,21,25)(H,22,26)
InChIKeyPSOBDHGWXGNLSW-UHFFFAOYSA-N
MW392.45 g/mol
LogP0.12
Rot. Bonds8

About methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 68786677) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID68786677
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namemethyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)C(O)C(O)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O6/c1-28-20(27)15-9-7-14(8-10-15)12-22-19(26)17(24)16(23)18(25)21-11-13-5-3-2-4-6-13/h2-6,14-17,23-24H,7-12H2,1H3,(H,21,25)(H,22,26)
InChIKeyPSOBDHGWXGNLSW-UHFFFAOYSA-N
XLogP0.12
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 25003957
methyl 4-[[[(2R,3R)-4-(7-bicyclo[4.1.0]hepta-1,3,5-trienylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 134422433
N-benzyl-3-cyclopropyl-2,3-dihydroxypropanamide
CID 70849144
N-[4-(cyclopropylmethylamino)-3-hydroxy-4-oxobutan-2-yl]benzamide
CID 134349733
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218
methyl 1-[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 40740388
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
(2S,3R)-N-benzyl-3-hydrazinyl-2-hydroxybutanamide
CID 71428235
(3S)-3-amino-N-(cyclopentylmethyl)-2-hydroxy-4-phenylbutanamide
CID 56998596
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
(2S)-2-amino-N-benzyl-3-cyclopropylpropanamide
CID 130520932
N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate (CID 68786677) is methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)C(O)C(O)C(=O)NCc2ccccc2)CC1.
What is the InChIKey of methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is PSOBDHGWXGNLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-28-20(27)15-9-7-14(8-10-15)12-22-19(26)17(24)16(23)18(25)21-11-13-5-3-2-4-6-13/h2-6,14-17,23-24H,7-12H2,1H3,(H,21,25)(H,22,26).
What are the key properties of methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68786677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).