(2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid

C22H19NO3 — CID 57142136

IUPAC(2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid
SMILESC=C(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C22H19NO3/c1-15(18-13-7-11-17-10-5-6-12-19(17)18)21(24)23-20(22(25)26)14-16-8-3-2-4-9-16/h2-13,20H,1,14H2,(H,23,24)(H,25,26)/t20-/m0/s1
InChIKeyMVRZLCHQAJSGRL-FQEVSTJZSA-N
MW345.40 g/mol
LogP3.67
Rot. Bonds6

About (2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid

(2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid (PubChem CID 57142136) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid
PubChem CID57142136
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name(2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid
SMILESC=C(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C22H19NO3/c1-15(18-13-7-11-17-10-5-6-12-19(17)18)21(24)23-20(22(25)26)14-16-8-3-2-4-9-16/h2-13,20H,1,14H2,(H,23,24)(H,25,26)/t20-/m0/s1
InChIKeyMVRZLCHQAJSGRL-FQEVSTJZSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-iodophenyl)-2-(2-phenylprop-2-enoylamino)propanoic acid
CID 175853084
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421
tert-butyl N-[(2S)-1-naphthalen-1-yl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 173331106
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
(2R)-2-[[(2R)-2-(naphthalen-1-ylcarbamoylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 40571772
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid (CID 57142136) is (2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid is C=C(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cccc2ccccc12.
What is the InChIKey of (2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid?
The InChIKey is MVRZLCHQAJSGRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19NO3/c1-15(18-13-7-11-17-10-5-6-12-19(17)18)21(24)23-20(22(25)26)14-16-8-3-2-4-9-16/h2-13,20H,1,14H2,(H,23,24)(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid?
(2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid has a molecular weight of 345.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 57142136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).