[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate

C21H24N2O6 — CID 8619236

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)O[C@H](C(=O)NC(=O)NC)c2ccccc2)ccc1OC
InChIInChI=1S/C21H24N2O6/c1-4-28-13-16-12-15(10-11-17(16)27-3)20(25)29-18(14-8-6-5-7-9-14)19(24)23-21(26)22-2/h5-12,18H,4,13H2,1-3H3,(H2,22,23,24,26)/t18-/m0/s1
InChIKeyPYZDLARWLGBZGJ-SFHVURJKSA-N
MW400.43 g/mol
LogP2.59
Rot. Bonds8

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate (PubChem CID 8619236) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate
PubChem CID8619236
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)O[C@H](C(=O)NC(=O)NC)c2ccccc2)ccc1OC
InChIInChI=1S/C21H24N2O6/c1-4-28-13-16-12-15(10-11-17(16)27-3)20(25)29-18(14-8-6-5-7-9-14)19(24)23-21(26)22-2/h5-12,18H,4,13H2,1-3H3,(H2,22,23,24,26)/t18-/m0/s1
InChIKeyPYZDLARWLGBZGJ-SFHVURJKSA-N
XLogP2.59
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate with MolForge

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Related Compounds

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-fluoro-4-methoxybenzoate
CID 7523142
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
CID 46809191
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619753
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065111
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2-methoxyphenyl)propanoate
CID 8524352
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 2674891
(2-benzamido-2-oxoethyl) 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619174
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619692
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 8708894
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate (CID 8619236) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate is CCOCc1cc(C(=O)O[C@H](C(=O)NC(=O)NC)c2ccccc2)ccc1OC.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The InChIKey is PYZDLARWLGBZGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-4-28-13-16-12-15(10-11-17(16)27-3)20(25)29-18(14-8-6-5-7-9-14)19(24)23-21(26)22-2/h5-12,18H,4,13H2,1-3H3,(H2,22,23,24,26)/t18-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate has a molecular weight of 400.43 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-4-methoxybenzoate is sourced from PubChem (CID 8619236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).