ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate

C21H21N3O3 — CID 95134563

IUPACethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1cccc2cccnc12)c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-2-27-19(25)14-18(15-8-4-3-5-9-15)24-21(26)23-17-12-6-10-16-11-7-13-22-20(16)17/h3-13,18H,2,14H2,1H3,(H2,23,24,26)/t18-/m0/s1
InChIKeyPQCLXQXCNPTPRG-SFHVURJKSA-N
MW363.42 g/mol
LogP4.05
Rot. Bonds6

About ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate

ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate (PubChem CID 95134563) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
PubChem CID95134563
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Nameethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1cccc2cccnc12)c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-2-27-19(25)14-18(15-8-4-3-5-9-15)24-21(26)23-17-12-6-10-16-11-7-13-22-20(16)17/h3-13,18H,2,14H2,1H3,(H2,23,24,26)/t18-/m0/s1
InChIKeyPQCLXQXCNPTPRG-SFHVURJKSA-N
XLogP4.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
CID 95288023
1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea
CID 97000980
1-[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-3-quinolin-8-ylurea
CID 95285871
ethyl 2-oxo-2-(quinolin-8-ylamino)acetate
CID 10421911
ethyl 3-(methylamino)-3-quinolin-8-ylpropanoate
CID 65236794
ethyl 3-(ethylamino)-3-quinolin-8-ylpropanoate
CID 65234270
ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
(2R,3S)-2,3-diphenyl-N-quinolin-8-ylbutanamide
CID 132555346
ethyl 2-quinolin-8-ylacetate
CID 52562898
1-propyl-3-quinolin-8-ylurea
CID 13078451
(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide
CID 9107572

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate?
The IUPAC name of ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate (CID 95134563) is ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate.
What is the SMILES notation for ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate?
The canonical SMILES for ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate is CCOC(=O)C[C@H](NC(=O)Nc1cccc2cccnc12)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate?
The InChIKey is PQCLXQXCNPTPRG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-27-19(25)14-18(15-8-4-3-5-9-15)24-21(26)23-17-12-6-10-16-11-7-13-22-20(16)17/h3-13,18H,2,14H2,1H3,(H2,23,24,26)/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate?
ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate has a molecular weight of 363.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate is sourced from PubChem (CID 95134563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).