[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid

C13H18N2O5 — CID 70204739

IUPAC[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
SMILESCOCNC(=O)[C@H](O)C(Cc1ccccc1)NC(=O)O
InChIInChI=1S/C13H18N2O5/c1-20-8-14-12(17)11(16)10(15-13(18)19)7-9-5-3-2-4-6-9/h2-6,10-11,15-16H,7-8H2,1H3,(H,14,17)(H,18,19)/t10?,11-/m1/s1
InChIKeyBUOVVBKAZCXBFL-RRKGBCIJSA-N
MW282.30 g/mol
LogP-0.05
Rot. Bonds7

About [(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid

[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid (PubChem CID 70204739) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is [(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
PubChem CID70204739
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
SMILESCOCNC(=O)[C@H](O)C(Cc1ccccc1)NC(=O)O
InChIInChI=1S/C13H18N2O5/c1-20-8-14-12(17)11(16)10(15-13(18)19)7-9-5-3-2-4-6-9/h2-6,10-11,15-16H,7-8H2,1H3,(H,14,17)(H,18,19)/t10?,11-/m1/s1
InChIKeyBUOVVBKAZCXBFL-RRKGBCIJSA-N
XLogP-0.05
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 91315890
[3-hydroxy-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 22593860
methyl 2-[[(3S)-2-hydroxy-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]acetate
CID 101052198
[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91129368
[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 167060741
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 142682866
[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69072488
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
[(2S,3R)-3-hydroxy-4-(3-methoxypropylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68608817

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid (CID 70204739) is [(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid is COCNC(=O)[C@H](O)C(Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is BUOVVBKAZCXBFL-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-20-8-14-12(17)11(16)10(15-13(18)19)7-9-5-3-2-4-6-9/h2-6,10-11,15-16H,7-8H2,1H3,(H,14,17)(H,18,19)/t10?,11-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid?
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 282.30 g/mol, XLogP of -0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 70204739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).