dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate

C30H33NO6 — CID 69143266

IUPACdibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate
SMILESCCCCOC(=O)NC(C(=O)OCc1ccccc1)C(CC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H33NO6/c1-2-3-19-35-30(34)31-28(29(33)37-22-24-15-9-5-10-16-24)26(25-17-11-6-12-18-25)20-27(32)36-21-23-13-7-4-8-14-23/h4-18,26,28H,2-3,19-22H2,1H3,(H,31,34)
InChIKeyZBRMEABKGPUQGQ-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.54
Rot. Bonds13

About dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate

dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate (PubChem CID 69143266) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate.

Molecular Properties

Compound Namedibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate
PubChem CID69143266
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Namedibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate
SMILESCCCCOC(=O)NC(C(=O)OCc1ccccc1)C(CC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H33NO6/c1-2-3-19-35-30(34)31-28(29(33)37-22-24-15-9-5-10-16-24)26(25-17-11-6-12-18-25)20-27(32)36-21-23-13-7-4-8-14-23/h4-18,26,28H,2-3,19-22H2,1H3,(H,31,34)
InChIKeyZBRMEABKGPUQGQ-UHFFFAOYSA-N
XLogP5.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
CID 151158685
3-(1-amino-3-oxo-3-phenylmethoxypropyl)sulfanyl-2-(butoxycarbonylamino)propanoic acid
CID 70169586
butyl N-(1-phenylethyl)carbamate
CID 571821
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 54211161
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
benzyl propanoate;butyl propanoate
CID 19966788
benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91609031
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
CID 175176228
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate
CID 134939715

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate?
The IUPAC name of dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate (CID 69143266) is dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate.
What is the SMILES notation for dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate?
The canonical SMILES for dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate is CCCCOC(=O)NC(C(=O)OCc1ccccc1)C(CC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate?
The InChIKey is ZBRMEABKGPUQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-2-3-19-35-30(34)31-28(29(33)37-22-24-15-9-5-10-16-24)26(25-17-11-6-12-18-25)20-27(32)36-21-23-13-7-4-8-14-23/h4-18,26,28H,2-3,19-22H2,1H3,(H,31,34).
What are the key properties of dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate?
dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate has a molecular weight of 503.60 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(butoxycarbonylamino)-3-phenylpentanedioate is sourced from PubChem (CID 69143266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).