(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid

C20H23NO5 — CID 51519338

IUPAC(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](CC(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C20H23NO5/c1-25-17-10-8-14(12-18(17)26-2)9-11-19(22)21-16(13-20(23)24)15-6-4-3-5-7-15/h3-8,10,12,16H,9,11,13H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyLXZNZKFVHGGHFW-INIZCTEOSA-N
MW357.41 g/mol
LogP2.97
Rot. Bonds9

About (3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid

(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 51519338) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
PubChem CID51519338
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](CC(=O)O)c2ccccc2)cc1OC
InChIInChI=1S/C20H23NO5/c1-25-17-10-8-14(12-18(17)26-2)9-11-19(22)21-16(13-20(23)24)15-6-4-3-5-7-15/h3-8,10,12,16H,9,11,13H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyLXZNZKFVHGGHFW-INIZCTEOSA-N
XLogP2.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119367699
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 51492377
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)-phenylmethyl]propanamide
CID 132763053
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
3-(3,4-dimethoxyphenyl)-3-[3-(1H-indol-5-yl)propanoylamino]propanoic acid
CID 120512445
3-(4-methoxyphenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 45436465
4-amino-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]butanamide
CID 119312826
N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]-4-(methylamino)butanamide
CID 119765071
4-amino-N-[2-(3,4-dimethoxyphenyl)-1-phenylethyl]butanamide;hydrochloride
CID 119312825
(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 97201701

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid (CID 51519338) is (3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid is COc1ccc(CCC(=O)N[C@@H](CC(=O)O)c2ccccc2)cc1OC.
What is the InChIKey of (3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is LXZNZKFVHGGHFW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO5/c1-25-17-10-8-14(12-18(17)26-2)9-11-19(22)21-16(13-20(23)24)15-6-4-3-5-7-15/h3-8,10,12,16H,9,11,13H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid?
(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 51519338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).