(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid

C13H17NO5 — CID 63650220

IUPAC(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)cc([C@@H](CC(=O)O)NC(C)=O)c1
InChIInChI=1S/C13H17NO5/c1-8(15)14-12(7-13(16)17)9-4-10(18-2)6-11(5-9)19-3/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1
InChIKeyYTSJAIHJVJGDLJ-GFCCVEGCSA-N
MW267.28 g/mol
LogP1.36
Rot. Bonds6

About (3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid

(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid (PubChem CID 63650220) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
PubChem CID63650220
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)cc([C@@H](CC(=O)O)NC(C)=O)c1
InChIInChI=1S/C13H17NO5/c1-8(15)14-12(7-13(16)17)9-4-10(18-2)6-11(5-9)19-3/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1
InChIKeyYTSJAIHJVJGDLJ-GFCCVEGCSA-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

(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 114453726
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
CID 23034078
(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid
CID 78947500

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid (CID 63650220) is (3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid is COc1cc(OC)cc([C@@H](CC(=O)O)NC(C)=O)c1.
What is the InChIKey of (3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid?
The InChIKey is YTSJAIHJVJGDLJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(15)14-12(7-13(16)17)9-4-10(18-2)6-11(5-9)19-3/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1.
What are the key properties of (3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid?
(3R)-3-acetamido-3-(3,5-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-(3,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 63650220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).