[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

C16H22N2O5 — CID 8985824

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(COC(C)C)cc1
InChIInChI=1S/C16H22N2O5/c1-10(2)22-9-12-5-7-13(8-6-12)15(20)23-11(3)14(19)18-16(21)17-4/h5-8,10-11H,9H2,1-4H3,(H2,17,18,19,21)/t11-/m0/s1
InChIKeyDANBMQZZOPZYLZ-NSHDSACASA-N
MW322.36 g/mol
LogP1.61
Rot. Bonds6

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8985824) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8985824
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(COC(C)C)cc1
InChIInChI=1S/C16H22N2O5/c1-10(2)22-9-12-5-7-13(8-6-12)15(20)23-11(3)14(19)18-16(21)17-4/h5-8,10-11H,9H2,1-4H3,(H2,17,18,19,21)/t11-/m0/s1
InChIKeyDANBMQZZOPZYLZ-NSHDSACASA-N
XLogP1.61
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate with MolForge

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781123
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 7860454
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382817
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8877793
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985937
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985722
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488816
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514628
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488815
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834848

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate (CID 8985824) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(COC(C)C)cc1.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is DANBMQZZOPZYLZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10(2)22-9-12-5-7-13(8-6-12)15(20)23-11(3)14(19)18-16(21)17-4/h5-8,10-11H,9H2,1-4H3,(H2,17,18,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 322.36 g/mol, XLogP of 1.61, 6 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] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8985824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).