[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

C21H23N3O4 — CID 8887079

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H23N3O4/c1-15(22-21(27)23-17-10-3-2-4-11-17)20(26)28-14-19(25)24-13-7-9-16-8-5-6-12-18(16)24/h2-6,8,10-12,15H,7,9,13-14H2,1H3,(H2,22,23,27)/t15-/m0/s1
InChIKeyCDMJYEOJZYKXIW-HNNXBMFYSA-N
MW381.43 g/mol
LogP2.72
Rot. Bonds5

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887079) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887079
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H23N3O4/c1-15(22-21(27)23-17-10-3-2-4-11-17)20(26)28-14-19(25)24-13-7-9-16-8-5-6-12-18(16)24/h2-6,8,10-12,15H,7,9,13-14H2,1H3,(H2,22,23,27)/t15-/m0/s1
InChIKeyCDMJYEOJZYKXIW-HNNXBMFYSA-N
XLogP2.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842931
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132912
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-phenylacetate
CID 55319315
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754876
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867443
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572084
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate
CID 60541629
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617072

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887079) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is C[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is CDMJYEOJZYKXIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(22-21(27)23-17-10-3-2-4-11-17)20(26)28-14-19(25)24-13-7-9-16-8-5-6-12-18(16)24/h2-6,8,10-12,15H,7,9,13-14H2,1H3,(H2,22,23,27)/t15-/m0/s1.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 381.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).