(2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid

C20H23NO5 — CID 54174099

IUPAC(2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid
SMILESCOc1ccc(N(C(=O)CCc2ccccc2)[C@@H](C)C(=O)O)cc1OC
InChIInChI=1S/C20H23NO5/c1-14(20(23)24)21(16-10-11-17(25-2)18(13-16)26-3)19(22)12-9-15-7-5-4-6-8-15/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyOXAQZIAQKFDMET-AWEZNQCLSA-N
MW357.41 g/mol
LogP3.14
Rot. Bonds8

About (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid

(2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid (PubChem CID 54174099) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid
PubChem CID54174099
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid
SMILESCOc1ccc(N(C(=O)CCc2ccccc2)[C@@H](C)C(=O)O)cc1OC
InChIInChI=1S/C20H23NO5/c1-14(20(23)24)21(16-10-11-17(25-2)18(13-16)26-3)19(22)12-9-15-7-5-4-6-8-15/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyOXAQZIAQKFDMET-AWEZNQCLSA-N
XLogP3.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid?
The IUPAC name of (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid (CID 54174099) is (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid?
The canonical SMILES for (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid is COc1ccc(N(C(=O)CCc2ccccc2)[C@@H](C)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid?
The InChIKey is OXAQZIAQKFDMET-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO5/c1-14(20(23)24)21(16-10-11-17(25-2)18(13-16)26-3)19(22)12-9-15-7-5-4-6-8-15/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid?
(2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,4-dimethoxy-N-(3-phenylpropanoyl)anilino]propanoic acid is sourced from PubChem (CID 54174099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).