(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid

C18H21NO5S — CID 97201701

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)CCc2cccs2)cc1OC
InChIInChI=1S/C18H21NO5S/c1-23-15-7-5-12(10-16(15)24-2)14(11-18(21)22)19-17(20)8-6-13-4-3-9-25-13/h3-5,7,9-10,14H,6,8,11H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeySFZYKWJJAUWXJG-AWEZNQCLSA-N
MW363.44 g/mol
LogP3.03
Rot. Bonds9

About (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid

(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid (PubChem CID 97201701) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
PubChem CID97201701
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)CCc2cccs2)cc1OC
InChIInChI=1S/C18H21NO5S/c1-23-15-7-5-12(10-16(15)24-2)14(11-18(21)22)19-17(20)8-6-13-4-3-9-25-13/h3-5,7,9-10,14H,6,8,11H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1
InChIKeySFZYKWJJAUWXJG-AWEZNQCLSA-N
XLogP3.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)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

Related Compounds

3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
3-(3,4-dimethoxyphenyl)-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119166971
(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 51519338
3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382
3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 45468993
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 2971097
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 97209272
3-(3,4-dimethoxyphenyl)-3-[3-(2-oxo-1H-quinolin-3-yl)propanoylamino]propanoic acid
CID 139010405
3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid
CID 120512445
3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
CID 119166962

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid (CID 97201701) is (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)CCc2cccs2)cc1OC.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid?
The InChIKey is SFZYKWJJAUWXJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-23-15-7-5-12(10-16(15)24-2)14(11-18(21)22)19-17(20)8-6-13-4-3-9-25-13/h3-5,7,9-10,14H,6,8,11H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid?
(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid has a molecular weight of 363.44 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid is sourced from PubChem (CID 97201701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).