ditert-butyl (2S)-2-benzylbutanedioate

C19H28O4 — CID 148503318

IUPACditert-butyl (2S)-2-benzylbutanedioate
SMILESCC(C)(C)OC(=O)C[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O4/c1-18(2,3)22-16(20)13-15(17(21)23-19(4,5)6)12-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3/t15-/m0/s1
InChIKeyMLBVBRODRZQUPB-HNNXBMFYSA-N
MW320.43 g/mol
LogP3.92
Rot. Bonds5

About ditert-butyl (2S)-2-benzylbutanedioate

ditert-butyl (2S)-2-benzylbutanedioate (PubChem CID 148503318) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is ditert-butyl (2S)-2-benzylbutanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-benzylbutanedioate
PubChem CID148503318
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nameditert-butyl (2S)-2-benzylbutanedioate
SMILESCC(C)(C)OC(=O)C[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O4/c1-18(2,3)22-16(20)13-15(17(21)23-19(4,5)6)12-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3/t15-/m0/s1
InChIKeyMLBVBRODRZQUPB-HNNXBMFYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ditert-butyl (2S)-2-benzylbutanedioate 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

(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
CID 159506987
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate
CID 155093715
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
CID 122388224
diethyl (2S)-2-benzylbutanedioate
CID 24748926
tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
CID 58406255
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-benzylbutanedioate?
The IUPAC name of ditert-butyl (2S)-2-benzylbutanedioate (CID 148503318) is ditert-butyl (2S)-2-benzylbutanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-benzylbutanedioate?
The canonical SMILES for ditert-butyl (2S)-2-benzylbutanedioate is CC(C)(C)OC(=O)C[C@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-benzylbutanedioate?
The InChIKey is MLBVBRODRZQUPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28O4/c1-18(2,3)22-16(20)13-15(17(21)23-19(4,5)6)12-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3/t15-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-benzylbutanedioate?
ditert-butyl (2S)-2-benzylbutanedioate has a molecular weight of 320.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-benzylbutanedioate is sourced from PubChem (CID 148503318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).