(2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid

C13H17NO5 — CID 13406744

IUPAC(2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@@H](NC(C)=O)C(=O)O)cc1OC
InChIInChI=1S/C13H17NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyCDJLVVKXGZXTPW-SNVBAGLBSA-N
MW267.28 g/mol
LogP0.84
Rot. Bonds6

About (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid

(2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 13406744) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID13406744
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@@H](NC(C)=O)C(=O)O)cc1OC
InChIInChI=1S/C13H17NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyCDJLVVKXGZXTPW-SNVBAGLBSA-N
XLogP0.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid (CID 13406744) is (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C[C@@H](NC(C)=O)C(=O)O)cc1OC.
What is the InChIKey of (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is CDJLVVKXGZXTPW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid?
(2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 13406744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).