[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate

C20H22N2O5 — CID 7840308

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C20H22N2O5/c1-13-4-3-5-17(12-13)26-11-10-18(23)27-14(2)20(25)22-16-8-6-15(7-9-16)19(21)24/h3-9,12,14H,10-11H2,1-2H3,(H2,21,24)(H,22,25)/t14-/m0/s1
InChIKeyLWFBMZVVXDBDCU-AWEZNQCLSA-N
MW370.41 g/mol
LogP2.43
Rot. Bonds8

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate (PubChem CID 7840308) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
PubChem CID7840308
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C20H22N2O5/c1-13-4-3-5-17(12-13)26-11-10-18(23)27-14(2)20(25)22-16-8-6-15(7-9-16)19(21)24/h3-9,12,14H,10-11H2,1-2H3,(H2,21,24)(H,22,25)/t14-/m0/s1
InChIKeyLWFBMZVVXDBDCU-AWEZNQCLSA-N
XLogP2.43
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316402
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139387
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46514008
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139385
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139334
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate
CID 7147575
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139404
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 46619102

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate (CID 7840308) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate is Cc1cccc(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate?
The InChIKey is LWFBMZVVXDBDCU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-4-3-5-17(12-13)26-11-10-18(23)27-14(2)20(25)22-16-8-6-15(7-9-16)19(21)24/h3-9,12,14H,10-11H2,1-2H3,(H2,21,24)(H,22,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate has a molecular weight of 370.41 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate is sourced from PubChem (CID 7840308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).