benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate

C26H29NO2 — CID 11280665

IUPACbenzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H29NO2/c1-21(2)25(26(28)29-20-24-16-10-5-11-17-24)27(18-22-12-6-3-7-13-22)19-23-14-8-4-9-15-23/h3-17,21,25H,18-20H2,1-2H3/t25-/m0/s1
InChIKeyFDNNQIIEYQWGEV-VWLOTQADSA-N
MW387.52 g/mol
LogP5.46
Rot. Bonds9

About benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate

benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate (PubChem CID 11280665) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
PubChem CID11280665
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Namebenzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H29NO2/c1-21(2)25(26(28)29-20-24-16-10-5-11-17-24)27(18-22-12-6-3-7-13-22)19-23-14-8-4-9-15-23/h3-17,21,25H,18-20H2,1-2H3/t25-/m0/s1
InChIKeyFDNNQIIEYQWGEV-VWLOTQADSA-N
XLogP5.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-(dibenzylamino)-5-methylhexan-3-one
CID 14934525
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
2-[benzyl(ethyl)amino]-3-methylbutanamide
CID 82041322
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
CID 164887967
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
2,3-dihydroxypropyl (2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-methylbutanoate
CID 70284264
benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate
CID 126567137
(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one
CID 118184134
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate (CID 11280665) is benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate?
The InChIKey is FDNNQIIEYQWGEV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29NO2/c1-21(2)25(26(28)29-20-24-16-10-5-11-17-24)27(18-22-12-6-3-7-13-22)19-23-14-8-4-9-15-23/h3-17,21,25H,18-20H2,1-2H3/t25-/m0/s1.
What are the key properties of benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate?
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate has a molecular weight of 387.52 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate is sourced from PubChem (CID 11280665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).