3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate

C33H43NO9 — CID 154977020

IUPAC3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate
SMILESCC(C)CNC(=O)C(C)(COC(=O)C(C)(C)C(=O)OCc1ccccc1)COC(=O)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C33H43NO9/c1-23(2)18-34-26(35)33(7,21-42-29(38)31(3,4)27(36)40-19-24-14-10-8-11-15-24)22-43-30(39)32(5,6)28(37)41-20-25-16-12-9-13-17-25/h8-17,23H,18-22H2,1-7H3,(H,34,35)
InChIKeyAGAGVFYYTIXAOR-UHFFFAOYSA-N
MW597.71 g/mol
LogP4.39
Rot. Bonds15

About 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate

3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate (PubChem CID 154977020) has the molecular formula C33H43NO9 and a molecular weight of 597.71 g/mol. Its IUPAC name is 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate
PubChem CID154977020
Molecular FormulaC33H43NO9
Molecular Weight597.71 g/mol
Exact Mass597.29
IUPAC Name3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate
SMILESCC(C)CNC(=O)C(C)(COC(=O)C(C)(C)C(=O)OCc1ccccc1)COC(=O)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C33H43NO9/c1-23(2)18-34-26(35)33(7,21-42-29(38)31(3,4)27(36)40-19-24-14-10-8-11-15-24)22-43-30(39)32(5,6)28(37)41-20-25-16-12-9-13-17-25/h8-17,23H,18-22H2,1-7H3,(H,34,35)
InChIKeyAGAGVFYYTIXAOR-UHFFFAOYSA-N
XLogP4.39
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate with MolForge

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Related Compounds

benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
CID 170127579
benzyl N-[(2R)-2-(propan-2-ylamino)propyl]carbamate
CID 69087591
benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate
CID 155420501
benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate
CID 59630670
benzyl 2-amino-2-methylpentanoate
CID 61276990

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate (CID 154977020) is 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate is CC(C)CNC(=O)C(C)(COC(=O)C(C)(C)C(=O)OCc1ccccc1)COC(=O)C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate?
The InChIKey is AGAGVFYYTIXAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO9/c1-23(2)18-34-26(35)33(7,21-42-29(38)31(3,4)27(36)40-19-24-14-10-8-11-15-24)22-43-30(39)32(5,6)28(37)41-20-25-16-12-9-13-17-25/h8-17,23H,18-22H2,1-7H3,(H,34,35).
What are the key properties of 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate?
3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate has a molecular weight of 597.71 g/mol, XLogP of 4.39, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-[2-[(2,2-dimethyl-3-oxo-3-phenylmethoxypropanoyl)oxymethyl]-2-methyl-3-(2-methylpropylamino)-3-oxopropyl] 2,2-dimethylpropanedioate is sourced from PubChem (CID 154977020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).