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

C13H17NO5 — CID 3237429

IUPAC3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(C)=O)cc1OC
InChIInChI=1S/C13H17NO5/c1-8(15)14-10(7-13(16)17)9-4-5-11(18-2)12(6-9)19-3/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKDDBECMXUDYTPB-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.36
Rot. Bonds6

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

3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 3237429) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID3237429
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(C)=O)cc1OC
InChIInChI=1S/C13H17NO5/c1-8(15)14-10(7-13(16)17)9-4-5-11(18-2)12(6-9)19-3/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKDDBECMXUDYTPB-UHFFFAOYSA-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

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CID 1548943
Zucapsaicin
CID 1548942
Olvanil
CID 5311093
Dihydrocapsaicin
CID 107982
Nonivamide
CID 2998
Arvanil
CID 6449767
Nordihydrocapsaicin
CID 168836
N-Vanillyloctanamide
CID 5316427
N-Vanillyldecanamide
CID 169252
Moexiprilat
CID 55331
N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methylnon-6-enamide
CID 2548
NE 21610
CID 6441194

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid (CID 3237429) is 3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(C)=O)cc1OC.
What is the InChIKey of 3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is KDDBECMXUDYTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(15)14-10(7-13(16)17)9-4-5-11(18-2)12(6-9)19-3/h4-6,10H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid?
3-acetamido-3-(3,4-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 3-acetamido-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 3237429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).