1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate

C29H33NO4 — CID 22956966

IUPAC1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
SMILESCC(C)(C)OC(=O)CC(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO4/c1-29(2,3)34-27(31)19-26(28(32)33-22-25-17-11-6-12-18-25)30(20-23-13-7-4-8-14-23)21-24-15-9-5-10-16-24/h4-18,26H,19-22H2,1-3H3
InChIKeyKGMQDROPHYXNNQ-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.53
Rot. Bonds10

About 1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate

1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate (PubChem CID 22956966) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
PubChem CID22956966
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
SMILESCC(C)(C)OC(=O)CC(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO4/c1-29(2,3)34-27(31)19-26(28(32)33-22-25-17-11-6-12-18-25)30(20-23-13-7-4-8-14-23)21-24-15-9-5-10-16-24/h4-18,26H,19-22H2,1-3H3
InChIKeyKGMQDROPHYXNNQ-UHFFFAOYSA-N
XLogP5.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate
CID 101498028
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
CID 10596976
ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate
CID 102383366
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
CID 10993087
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate (CID 22956966) is 1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate is CC(C)(C)OC(=O)CC(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate?
The InChIKey is KGMQDROPHYXNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-29(2,3)34-27(31)19-26(28(32)33-22-25-17-11-6-12-18-25)30(20-23-13-7-4-8-14-23)21-24-15-9-5-10-16-24/h4-18,26H,19-22H2,1-3H3.
What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate?
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate has a molecular weight of 459.59 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate is sourced from PubChem (CID 22956966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).