ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate

C15H24N2O3 — CID 91500277

IUPACethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate
SMILESCCOC(=O)[C@@H](NC)[C@@H](C)CNOCc1ccccc1
InChIInChI=1S/C15H24N2O3/c1-4-19-15(18)14(16-3)12(2)10-17-20-11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,4,10-11H2,1-3H3/t12-,14-/m0/s1
InChIKeyYOLUHRJJVQRGAH-JSGCOSHPSA-N
MW280.37 g/mol
LogP1.50
Rot. Bonds9

About ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate

ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate (PubChem CID 91500277) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate
PubChem CID91500277
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nameethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate
SMILESCCOC(=O)[C@@H](NC)[C@@H](C)CNOCc1ccccc1
InChIInChI=1S/C15H24N2O3/c1-4-19-15(18)14(16-3)12(2)10-17-20-11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,4,10-11H2,1-3H3/t12-,14-/m0/s1
InChIKeyYOLUHRJJVQRGAH-JSGCOSHPSA-N
XLogP1.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(phenylmethoxyamino)propanoic acid
CID 21019710
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138
[(2R,3S)-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl] 2-propylpentanoate
CID 58732204
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 123691053
diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate
CID 101158596
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate?
The IUPAC name of ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate (CID 91500277) is ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate.
What is the SMILES notation for ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate?
The canonical SMILES for ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate is CCOC(=O)[C@@H](NC)[C@@H](C)CNOCc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate?
The InChIKey is YOLUHRJJVQRGAH-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-19-15(18)14(16-3)12(2)10-17-20-11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,4,10-11H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate?
ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate has a molecular weight of 280.37 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate is sourced from PubChem (CID 91500277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).