[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid

C13H18N2O5 — CID 22593860

IUPAC[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid
SMILESCON(C)C(=O)C(O)C(Cc1ccccc1)NC(=O)O
InChIInChI=1S/C13H18N2O5/c1-15(20-2)12(17)11(16)10(14-13(18)19)8-9-6-4-3-5-7-9/h3-7,10-11,14,16H,8H2,1-2H3,(H,18,19)
InChIKeyCQNIQRZTFGQMKE-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.25
Rot. Bonds6

About [3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid

[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid (PubChem CID 22593860) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is [3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid
PubChem CID22593860
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid
SMILESCON(C)C(=O)C(O)C(Cc1ccccc1)NC(=O)O
InChIInChI=1S/C13H18N2O5/c1-15(20-2)12(17)11(16)10(14-13(18)19)8-9-6-4-3-5-7-9/h3-7,10-11,14,16H,8H2,1-2H3,(H,18,19)
InChIKeyCQNIQRZTFGQMKE-UHFFFAOYSA-N
XLogP0.25
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-amino-2-hydroxy-N-methoxy-N-methyl-4-phenylbutanamide
CID 57222497
2-hydroxy-N-methoxy-N-methyl-3-phenylpropanamide
CID 22910157
[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 167060741
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
2-fluoro-N-methoxy-N-methyl-3-phenylpropanamide
CID 22910298
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate
CID 59364045
[1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid
CID 135349152
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-2-phenylbutyl]carbamic acid
CID 87978009
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
[1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl] carbamate
CID 175073150

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid (CID 22593860) is [3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid is CON(C)C(=O)C(O)C(Cc1ccccc1)NC(=O)O.
What is the InChIKey of [3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is CQNIQRZTFGQMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-15(20-2)12(17)11(16)10(14-13(18)19)8-9-6-4-3-5-7-9/h3-7,10-11,14,16H,8H2,1-2H3,(H,18,19).
What are the key properties of [3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid?
[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 282.30 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 22593860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).