tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate

C23H37NO4 — CID 22862111

IUPACtert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate
SMILESCC[C@H](C)[C@@H](C(=O)C(C(=O)OC(C)(C)C)C(C)CO)N(C)Cc1ccccc1
InChIInChI=1S/C23H37NO4/c1-8-16(2)20(24(7)14-18-12-10-9-11-13-18)21(26)19(17(3)15-25)22(27)28-23(4,5)6/h9-13,16-17,19-20,25H,8,14-15H2,1-7H3/t16-,17?,19?,20-/m0/s1
InChIKeyVZNCGUXUNQQCCA-KTLDDFEXSA-N
MW391.55 g/mol
LogP3.69
Rot. Bonds10

About tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate

tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate (PubChem CID 22862111) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate
PubChem CID22862111
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Nametert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate
SMILESCC[C@H](C)[C@@H](C(=O)C(C(=O)OC(C)(C)C)C(C)CO)N(C)Cc1ccccc1
InChIInChI=1S/C23H37NO4/c1-8-16(2)20(24(7)14-18-12-10-9-11-13-18)21(26)19(17(3)15-25)22(27)28-23(4,5)6/h9-13,16-17,19-20,25H,8,14-15H2,1-7H3/t16-,17?,19?,20-/m0/s1
InChIKeyVZNCGUXUNQQCCA-KTLDDFEXSA-N
XLogP3.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
CID 130604556
tert-butyl 2-amino-4-[benzyl(methyl)amino]butanoate
CID 141144615
2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate
CID 121345421
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate
CID 64689110

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate?
The IUPAC name of tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate (CID 22862111) is tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate?
The canonical SMILES for tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate is CC[C@H](C)[C@@H](C(=O)C(C(=O)OC(C)(C)C)C(C)CO)N(C)Cc1ccccc1.
What is the InChIKey of tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate?
The InChIKey is VZNCGUXUNQQCCA-KTLDDFEXSA-N. The full InChI is InChI=1S/C23H37NO4/c1-8-16(2)20(24(7)14-18-12-10-9-11-13-18)21(26)19(17(3)15-25)22(27)28-23(4,5)6/h9-13,16-17,19-20,25H,8,14-15H2,1-7H3/t16-,17?,19?,20-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate?
tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate has a molecular weight of 391.55 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate is sourced from PubChem (CID 22862111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).