(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid

C13H16O4 — CID 14367773

IUPAC(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
SMILESC[C@H](Cc1ccc([C@@H](C)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m1/s1
InChIKeyDIVLBIVDYADZPL-RKDXNWHRSA-N
MW236.27 g/mol
LogP2.14
Rot. Bonds5

About (2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid

(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid (PubChem CID 14367773) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
PubChem CID14367773
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
SMILESC[C@H](Cc1ccc([C@@H](C)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m1/s1
InChIKeyDIVLBIVDYADZPL-RKDXNWHRSA-N
XLogP2.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 46175191
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
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(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid (CID 14367773) is (2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid is C[C@H](Cc1ccc([C@@H](C)C(=O)O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid?
The InChIKey is DIVLBIVDYADZPL-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid?
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 14367773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).