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

C13H17NO5 — CID 78947532

IUPAC(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1cccc([C@@H](CC(=O)O)NC(C)=O)c1OC
InChIInChI=1S/C13H17NO5/c1-8(15)14-10(7-12(16)17)9-5-4-6-11(18-2)13(9)19-3/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyHEHSJDVXUFFZGA-SNVBAGLBSA-N
MW267.28 g/mol
LogP1.36
Rot. Bonds6

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

(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid (PubChem CID 78947532) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
PubChem CID78947532
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1cccc([C@@H](CC(=O)O)NC(C)=O)c1OC
InChIInChI=1S/C13H17NO5/c1-8(15)14-10(7-12(16)17)9-5-4-6-11(18-2)13(9)19-3/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyHEHSJDVXUFFZGA-SNVBAGLBSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid
CID 3655460
(3R)-3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63649897
3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63650219
4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid
CID 66096873
3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 63651895
3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid
CID 63651224
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid
CID 78947500
2-(2,3-dimethoxyphenyl)-2-methoxyacetic acid
CID 83224228
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid
CID 71240152
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
3-acetamido-3-quinolin-4-ylpropanoic acid
CID 63868077

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid (CID 78947532) is (3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid is COc1cccc([C@@H](CC(=O)O)NC(C)=O)c1OC.
What is the InChIKey of (3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid?
The InChIKey is HEHSJDVXUFFZGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(15)14-10(7-12(16)17)9-5-4-6-11(18-2)13(9)19-3/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid?
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 78947532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).