[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C20H21NO3S — CID 8651690

IUPAC[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccs1)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C20H21NO3S/c1-14(24-19(22)12-11-16-8-5-13-25-16)20(23)21-18-10-4-7-15-6-2-3-9-17(15)18/h2-3,5-6,8-9,11-14,18H,4,7,10H2,1H3,(H,21,23)/b12-11+/t14-,18-/m1/s1
InChIKeyCAUSBWHQLLUJIK-NCJWYGOHSA-N
MW355.46 g/mol
LogP3.89
Rot. Bonds5

About [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8651690) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8651690
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccs1)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C20H21NO3S/c1-14(24-19(22)12-11-16-8-5-13-25-16)20(23)21-18-10-4-7-15-6-2-3-9-17(15)18/h2-3,5-6,8-9,11-14,18H,4,7,10H2,1H3,(H,21,23)/b12-11+/t14-,18-/m1/s1
InChIKeyCAUSBWHQLLUJIK-NCJWYGOHSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849956
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605139
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845866
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812213
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623532
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608038
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 16543446
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18267217
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654062
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735684

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8651690) is [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccs1)C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is CAUSBWHQLLUJIK-NCJWYGOHSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14(24-19(22)12-11-16-8-5-13-25-16)20(23)21-18-10-4-7-15-6-2-3-9-17(15)18/h2-3,5-6,8-9,11-14,18H,4,7,10H2,1H3,(H,21,23)/b12-11+/t14-,18-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 355.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8651690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).