[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate

C20H21N3O5 — CID 7738779

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1C(=O)N(C)c1ccccc1
InChIInChI=1S/C20H21N3O5/c1-13(17(24)22-20(27)21-2)28-19(26)16-12-8-7-11-15(16)18(25)23(3)14-9-5-4-6-10-14/h4-13H,1-3H3,(H2,21,22,24,27)/t13-/m0/s1
InChIKeyUDIXRLANZMCWRS-ZDUSSCGKSA-N
MW383.40 g/mol
LogP1.96
Rot. Bonds5

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 7738779) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate
PubChem CID7738779
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1C(=O)N(C)c1ccccc1
InChIInChI=1S/C20H21N3O5/c1-13(17(24)22-20(27)21-2)28-19(26)16-12-8-7-11-15(16)18(25)23(3)14-9-5-4-6-10-14/h4-13H,1-3H3,(H2,21,22,24,27)/t13-/m0/s1
InChIKeyUDIXRLANZMCWRS-ZDUSSCGKSA-N
XLogP1.96
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-methyl 2-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] benzene-1,2-dicarboxylate
CID 56504468
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526457
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7760772
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 18102660
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 7718152
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602760
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 55392029
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 16528074
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797953
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535106
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 46822727
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43084667

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate (CID 7738779) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate?
The InChIKey is UDIXRLANZMCWRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13(17(24)22-20(27)21-2)28-19(26)16-12-8-7-11-15(16)18(25)23(3)14-9-5-4-6-10-14/h4-13H,1-3H3,(H2,21,22,24,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 383.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 7738779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).