2-deuterio-2-methyl-3-phenylpropanoic acid

C10H12O2 — CID 164888820

IUPAC2-deuterio-2-methyl-3-phenylpropanoic acid
SMILES[2H]C(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/i8D
InChIKeyMCIIDRLDHRQKPH-BNEYPBHNSA-N
MW165.21 g/mol
LogP1.95
Rot. Bonds3

About 2-deuterio-2-methyl-3-phenylpropanoic acid

2-deuterio-2-methyl-3-phenylpropanoic acid (PubChem CID 164888820) has the molecular formula C10H12O2 and a molecular weight of 165.21 g/mol. Its IUPAC name is 2-deuterio-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-deuterio-2-methyl-3-phenylpropanoic acid
PubChem CID164888820
Molecular FormulaC10H12O2
Molecular Weight165.21 g/mol
Exact Mass165.09
IUPAC Name2-deuterio-2-methyl-3-phenylpropanoic acid
SMILES[2H]C(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/i8D
InChIKeyMCIIDRLDHRQKPH-BNEYPBHNSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
2-fluoro-3-methyl-4-phenylbutanoic acid
CID 81357532
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
oxalic acid;1-phenylpropan-2-ol
CID 162336088
2-benzyl-4-methylpentanoic acid
CID 15416243
(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
CID 20537348
CID 20537348
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-deuterio-2-methyl-3-phenylpropanoic acid (CID 164888820) is 2-deuterio-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-deuterio-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-deuterio-2-methyl-3-phenylpropanoic acid is [2H]C(C)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-deuterio-2-methyl-3-phenylpropanoic acid?
The InChIKey is MCIIDRLDHRQKPH-BNEYPBHNSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/i8D.
What are the key properties of 2-deuterio-2-methyl-3-phenylpropanoic acid?
2-deuterio-2-methyl-3-phenylpropanoic acid has a molecular weight of 165.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 164888820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).