[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium

C14H21N2O4+ — CID 8789047

IUPAC[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOC(=O)NC(=O)[C@H](C)[NH+](C)Cc1cccc(OC)c1
InChIInChI=1S/C14H20N2O4/c1-10(13(17)15-14(18)20-4)16(2)9-11-6-5-7-12(8-11)19-3/h5-8,10H,9H2,1-4H3,(H,15,17,18)/p+1/t10-/m0/s1
InChIKeyOAFLUOLPSUMIGA-JTQLQIEISA-O
MW281.33 g/mol
LogP-0.02
Rot. Bonds5

About [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium (PubChem CID 8789047) has the molecular formula C14H21N2O4+ and a molecular weight of 281.33 g/mol. Its IUPAC name is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
PubChem CID8789047
Molecular FormulaC14H21N2O4+
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOC(=O)NC(=O)[C@H](C)[NH+](C)Cc1cccc(OC)c1
InChIInChI=1S/C14H20N2O4/c1-10(13(17)15-14(18)20-4)16(2)9-11-6-5-7-12(8-11)19-3/h5-8,10H,9H2,1-4H3,(H,15,17,18)/p+1/t10-/m0/s1
InChIKeyOAFLUOLPSUMIGA-JTQLQIEISA-O
XLogP-0.02
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8514381
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8514383
[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8788774
(6-methoxynaphthalen-2-yl)methyl-methyl-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
CID 8925295
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198880
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054254
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054076
(3-methoxyphenyl)methyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 2553869
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 8694030
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8793180
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
(3-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]azanium
CID 8789058

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium (CID 8789047) is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium is COC(=O)NC(=O)[C@H](C)[NH+](C)Cc1cccc(OC)c1.
What is the InChIKey of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is OAFLUOLPSUMIGA-JTQLQIEISA-O. The full InChI is InChI=1S/C14H20N2O4/c1-10(13(17)15-14(18)20-4)16(2)9-11-6-5-7-12(8-11)19-3/h5-8,10H,9H2,1-4H3,(H,15,17,18)/p+1/t10-/m0/s1.
What are the key properties of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium?
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 281.33 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8789047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).