(3S)-3-amino-4-phenylbutan-2-one

C10H13NO — CID 5289150

IUPAC(3S)-3-amino-4-phenylbutan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3/t10-/m0/s1
InChIKeyRTUDQBPZFFIRAD-JTQLQIEISA-N
MW163.22 g/mol
LogP1.15
Rot. Bonds3

About (3S)-3-amino-4-phenylbutan-2-one

(3S)-3-amino-4-phenylbutan-2-one (PubChem CID 5289150) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (3S)-3-amino-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-phenylbutan-2-one
PubChem CID5289150
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(3S)-3-amino-4-phenylbutan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3/t10-/m0/s1
InChIKeyRTUDQBPZFFIRAD-JTQLQIEISA-N
XLogP1.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-phenylbutan-2-one?
The IUPAC name of (3S)-3-amino-4-phenylbutan-2-one (CID 5289150) is (3S)-3-amino-4-phenylbutan-2-one.
What is the SMILES notation for (3S)-3-amino-4-phenylbutan-2-one?
The canonical SMILES for (3S)-3-amino-4-phenylbutan-2-one is CC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (3S)-3-amino-4-phenylbutan-2-one?
The InChIKey is RTUDQBPZFFIRAD-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-4-phenylbutan-2-one?
(3S)-3-amino-4-phenylbutan-2-one has a molecular weight of 163.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-phenylbutan-2-one is sourced from PubChem (CID 5289150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).