(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid

C16H22O4 — CID 70166534

IUPAC(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
SMILESCC(C)(C)[C@H](C(=O)O)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22O4/c1-16(2,3)13(15(19)20)12(14(17)18)10-9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1
InChIKeyLTBBPWXTEZEBQE-ABLWVSNPSA-N
MW278.35 g/mol
LogP3.07
Rot. Bonds6

About (2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid

(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid (PubChem CID 70166534) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
PubChem CID70166534
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
SMILESCC(C)(C)[C@H](C(=O)O)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22O4/c1-16(2,3)13(15(19)20)12(14(17)18)10-9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1
InChIKeyLTBBPWXTEZEBQE-ABLWVSNPSA-N
XLogP3.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 11218609
(2S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 58900334
(4R)-5,5-dimethyl-4-(2-phenylethyl)hexan-3-one
CID 67129592
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
2-methyl-4-phenylbutanoic acid
CID 66896591
(3-tert-butyl-4,4-dimethylpentyl)benzene
CID 54223968
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
2,2,3-trimethyl-5-phenylpentanoic acid
CID 66734335
4-phenyl-2-tritylbutanoic acid
CID 174300549
[(3R)-3,4,4-trimethylpentyl]benzene
CID 101039673
2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid
CID 90411500

Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid?
The IUPAC name of (2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid (CID 70166534) is (2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid.
What is the SMILES notation for (2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid?
The canonical SMILES for (2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid is CC(C)(C)[C@H](C(=O)O)C(CCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid?
The InChIKey is LTBBPWXTEZEBQE-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2,3)13(15(19)20)12(14(17)18)10-9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,17,18)(H,19,20)/t12?,13-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid?
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid has a molecular weight of 278.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid is sourced from PubChem (CID 70166534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).