dibenzyl 2-(2-methylbutylamino)propanedioate

C22H27NO4 — CID 134505843

IUPACdibenzyl 2-(2-methylbutylamino)propanedioate
SMILESCCC(C)CNC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO4/c1-3-17(2)14-23-20(21(24)26-15-18-10-6-4-7-11-18)22(25)27-16-19-12-8-5-9-13-19/h4-13,17,20,23H,3,14-16H2,1-2H3
InChIKeyVKUFZVBSUMBQQF-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.48
Rot. Bonds10

About dibenzyl 2-(2-methylbutylamino)propanedioate

dibenzyl 2-(2-methylbutylamino)propanedioate (PubChem CID 134505843) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is dibenzyl 2-(2-methylbutylamino)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(2-methylbutylamino)propanedioate
PubChem CID134505843
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namedibenzyl 2-(2-methylbutylamino)propanedioate
SMILESCCC(C)CNC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO4/c1-3-17(2)14-23-20(21(24)26-15-18-10-6-4-7-11-18)22(25)27-16-19-12-8-5-9-13-19/h4-13,17,20,23H,3,14-16H2,1-2H3
InChIKeyVKUFZVBSUMBQQF-UHFFFAOYSA-N
XLogP3.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.48
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

benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
benzyl 2-(chloroamino)-4-methyl-3-oxopentanoate
CID 142986567
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
2-(benzylamino)-3-oxo-3-phenylmethoxypropanoic acid
CID 22016839
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
3-methyl-N-phenylmethoxypentanamide
CID 114875336
benzyl 3-(1-methoxybutan-2-ylamino)-2-methylpropanoate
CID 106484043
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl 2-acetyl-3-oxobutanoate
CID 15496135

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(2-methylbutylamino)propanedioate?
The IUPAC name of dibenzyl 2-(2-methylbutylamino)propanedioate (CID 134505843) is dibenzyl 2-(2-methylbutylamino)propanedioate.
What is the SMILES notation for dibenzyl 2-(2-methylbutylamino)propanedioate?
The canonical SMILES for dibenzyl 2-(2-methylbutylamino)propanedioate is CCC(C)CNC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(2-methylbutylamino)propanedioate?
The InChIKey is VKUFZVBSUMBQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-17(2)14-23-20(21(24)26-15-18-10-6-4-7-11-18)22(25)27-16-19-12-8-5-9-13-19/h4-13,17,20,23H,3,14-16H2,1-2H3.
What are the key properties of dibenzyl 2-(2-methylbutylamino)propanedioate?
dibenzyl 2-(2-methylbutylamino)propanedioate has a molecular weight of 369.46 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(2-methylbutylamino)propanedioate is sourced from PubChem (CID 134505843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).