dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate

C17H24O5 — CID 14264444

IUPACdipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
SMILESCC(C)OC(=O)[C@@H](O)[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C17H24O5/c1-11(2)21-16(19)14(10-13-8-6-5-7-9-13)15(18)17(20)22-12(3)4/h5-9,11-12,14-15,18H,10H2,1-4H3/t14-,15+/m1/s1
InChIKeyUXEWCDZMYQWTHK-CABCVRRESA-N
MW308.37 g/mol
LogP2.11
Rot. Bonds7

About dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate

dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate (PubChem CID 14264444) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
PubChem CID14264444
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namedipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
SMILESCC(C)OC(=O)[C@@H](O)[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C17H24O5/c1-11(2)21-16(19)14(10-13-8-6-5-7-9-13)15(18)17(20)22-12(3)4/h5-9,11-12,14-15,18H,10H2,1-4H3/t14-,15+/m1/s1
InChIKeyUXEWCDZMYQWTHK-CABCVRRESA-N
XLogP2.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)azanium chloride
CID 2827639
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
(2R,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropanoyloxy)pentanoic acid
CID 147267326
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
propan-2-yl 2-(chloroamino)-3-phenylpropanoate
CID 174436263
dipropan-2-yl (2S,3R)-2-hydroxy-3-[(2,4,6-trimethylphenyl)methyl]butanedioate
CID 101114387
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate?
The IUPAC name of dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate (CID 14264444) is dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate.
What is the SMILES notation for dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate?
The canonical SMILES for dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate is CC(C)OC(=O)[C@@H](O)[C@@H](Cc1ccccc1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate?
The InChIKey is UXEWCDZMYQWTHK-CABCVRRESA-N. The full InChI is InChI=1S/C17H24O5/c1-11(2)21-16(19)14(10-13-8-6-5-7-9-13)15(18)17(20)22-12(3)4/h5-9,11-12,14-15,18H,10H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate?
dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate has a molecular weight of 308.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate is sourced from PubChem (CID 14264444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).