(3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one

C13H19NO2 — CID 134849326

IUPAC(3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one
SMILESCO[C@@H](CN[C@H](C)c1ccccc1)C(C)=O
InChIInChI=1S/C13H19NO2/c1-10(12-7-5-4-6-8-12)14-9-13(16-3)11(2)15/h4-8,10,13-14H,9H2,1-3H3/t10-,13+/m1/s1
InChIKeyLEPIQUMEHWTGBN-MFKMUULPSA-N
MW221.30 g/mol
LogP1.94
Rot. Bonds6

About (3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one

(3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one (PubChem CID 134849326) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one.

Molecular Properties

Compound Name(3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one
PubChem CID134849326
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one
SMILESCO[C@@H](CN[C@H](C)c1ccccc1)C(C)=O
InChIInChI=1S/C13H19NO2/c1-10(12-7-5-4-6-8-12)14-9-13(16-3)11(2)15/h4-8,10,13-14H,9H2,1-3H3/t10-,13+/m1/s1
InChIKeyLEPIQUMEHWTGBN-MFKMUULPSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one?
The IUPAC name of (3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one (CID 134849326) is (3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one.
What is the SMILES notation for (3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one?
The canonical SMILES for (3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one is CO[C@@H](CN[C@H](C)c1ccccc1)C(C)=O.
What is the InChIKey of (3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one?
The InChIKey is LEPIQUMEHWTGBN-MFKMUULPSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(12-7-5-4-6-8-12)14-9-13(16-3)11(2)15/h4-8,10,13-14H,9H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of (3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one?
(3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]butan-2-one is sourced from PubChem (CID 134849326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).