diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate

C29H35NO9 — CID 143165378

IUPACdiethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(Cc1ccccc1)C(=O)OC(C)(C)CC(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C29H35NO9/c1-5-36-26(33)25(27(34)37-6-2)30(19-21-13-9-7-10-14-21)28(35)39-29(3,4)18-23(31)17-24(32)38-20-22-15-11-8-12-16-22/h7-16,25H,5-6,17-20H2,1-4H3
InChIKeyWYMLZEFOYIHIHO-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.99
Rot. Bonds14

About diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 143165378) has the molecular formula C29H35NO9 and a molecular weight of 541.60 g/mol. Its IUPAC name is diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate
PubChem CID143165378
Molecular FormulaC29H35NO9
Molecular Weight541.60 g/mol
Exact Mass541.23
IUPAC Namediethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(Cc1ccccc1)C(=O)OC(C)(C)CC(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C29H35NO9/c1-5-36-26(33)25(27(34)37-6-2)30(19-21-13-9-7-10-14-21)28(35)39-29(3,4)18-23(31)17-24(32)38-20-22-15-11-8-12-16-22/h7-16,25H,5-6,17-20H2,1-4H3
InChIKeyWYMLZEFOYIHIHO-UHFFFAOYSA-N
XLogP3.99
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.99
H-Bond Donors ≤ 50
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 diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
benzyl 3,3,4-trimethylpentanoate
CID 162413973
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CID 102323442
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
diethyl 2-[benzyl-[(E)-pent-3-enoyl]amino]propanedioate
CID 102487395
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate (CID 143165378) is diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(C(=O)OCC)N(Cc1ccccc1)C(=O)OC(C)(C)CC(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is WYMLZEFOYIHIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO9/c1-5-36-26(33)25(27(34)37-6-2)30(19-21-13-9-7-10-14-21)28(35)39-29(3,4)18-23(31)17-24(32)38-20-22-15-11-8-12-16-22/h7-16,25H,5-6,17-20H2,1-4H3.
What are the key properties of diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate?
diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 541.60 g/mol, XLogP of 3.99, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[benzyl-(2-methyl-4,6-dioxo-6-phenylmethoxyhexan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 143165378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).