(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate

C19H20NO5- — CID 6926087

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
SMILESCOc1ccc([C@H](CC(=O)[O-])NC(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C19H21NO5/c1-24-16-9-8-14(11-17(16)25-2)15(12-19(22)23)20-18(21)10-13-6-4-3-5-7-13/h3-9,11,15H,10,12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-/m0/s1
InChIKeyHCTNXSGHAWINLD-HNNXBMFYSA-M
MW342.37 g/mol
LogP1.24
Rot. Bonds8

About (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate

(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate (PubChem CID 6926087) has the molecular formula C19H20NO5- and a molecular weight of 342.37 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
PubChem CID6926087
Molecular FormulaC19H20NO5-
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
SMILESCOc1ccc([C@H](CC(=O)[O-])NC(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C19H21NO5/c1-24-16-9-8-14(11-17(16)25-2)15(12-19(22)23)20-18(21)10-13-6-4-3-5-7-13/h3-9,11,15H,10,12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-/m0/s1
InChIKeyHCTNXSGHAWINLD-HNNXBMFYSA-M
XLogP1.24
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 3466163
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-phenylacetyl)amino]propanoate
CID 3465786
3-(3,4-dimethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 3511694
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
(3S)-3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6943067
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 7045097
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 6926618
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(4-ethylphenyl)acetamide
CID 133201762
N-[1-(3,4-dimethoxyphenyl)-1-hydroxybutan-2-yl]-2-phenylacetamide
CID 134990650
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate (CID 6926087) is (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate is COc1ccc([C@H](CC(=O)[O-])NC(=O)Cc2ccccc2)cc1OC.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate?
The InChIKey is HCTNXSGHAWINLD-HNNXBMFYSA-M. The full InChI is InChI=1S/C19H21NO5/c1-24-16-9-8-14(11-17(16)25-2)15(12-19(22)23)20-18(21)10-13-6-4-3-5-7-13/h3-9,11,15H,10,12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t15-/m0/s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate?
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate has a molecular weight of 342.37 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 6926087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).