[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate

C13H16N2O5 — CID 7488815

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1
InChIInChI=1S/C13H16N2O5/c1-8(11(16)15-13(14)18)20-12(17)10-5-3-9(4-6-10)7-19-2/h3-6,8H,7H2,1-2H3,(H3,14,15,16,18)/t8-/m0/s1
InChIKeyJCCDKOHEHQTARG-QMMMGPOBSA-N
MW280.28 g/mol
LogP0.57
Rot. Bonds5

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate (PubChem CID 7488815) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
PubChem CID7488815
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1
InChIInChI=1S/C13H16N2O5/c1-8(11(16)15-13(14)18)20-12(17)10-5-3-9(4-6-10)7-19-2/h3-6,8H,7H2,1-2H3,(H3,14,15,16,18)/t8-/m0/s1
InChIKeyJCCDKOHEHQTARG-QMMMGPOBSA-N
XLogP0.57
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488816
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 3681779
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133584
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 16540114
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 16540210
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629299
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 55358871
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587765
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 2520636
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7488811
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196740

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate (CID 7488815) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
The InChIKey is JCCDKOHEHQTARG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(11(16)15-13(14)18)20-12(17)10-5-3-9(4-6-10)7-19-2/h3-6,8H,7H2,1-2H3,(H3,14,15,16,18)/t8-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate has a molecular weight of 280.28 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7488815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).