(2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one

C10H13NO3 — CID 99867992

IUPAC(2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one
SMILESN[C@H](C(=O)c1ccccc1)[C@@H](O)CO
InChIInChI=1S/C10H13NO3/c11-9(8(13)6-12)10(14)7-4-2-1-3-5-7/h1-5,8-9,12-13H,6,11H2/t8-,9-/m0/s1
InChIKeyMCXXBDYRDCUDFI-IUCAKERBSA-N
MW195.22 g/mol
LogP-0.45
Rot. Bonds4

About (2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one

(2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one (PubChem CID 99867992) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one
PubChem CID99867992
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one
SMILESN[C@H](C(=O)c1ccccc1)[C@@H](O)CO
InChIInChI=1S/C10H13NO3/c11-9(8(13)6-12)10(14)7-4-2-1-3-5-7/h1-5,8-9,12-13H,6,11H2/t8-,9-/m0/s1
InChIKeyMCXXBDYRDCUDFI-IUCAKERBSA-N
XLogP-0.45
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diamino-3-hydroxy-1-phenylbutan-1-one;platinum
CID 174439836
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
2,3-diamino-4-oxo-4-phenylbutanoic acid
CID 172863570
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
2-amino-3-methyl-1-phenylpentan-1-one;hydrochloride
CID 23438778
2-fluoro-3-hydroxy-1-phenylpropan-1-one
CID 45080752
2,3-diamino-1-phenylpropan-1-one
CID 4990100
2,3-dihydroxy-1-phenylpropan-1-one;terephthalic acid
CID 160588894
(2S,3R)-2-amino-1-(4-benzhydrylphenyl)-3-hydroxybutan-1-one
CID 173171749
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(2R,3R)-2-amino-3-methoxy-1-phenylbutan-1-one
CID 99867988
(1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate
CID 121013027

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one?
The IUPAC name of (2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one (CID 99867992) is (2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one is N[C@H](C(=O)c1ccccc1)[C@@H](O)CO.
What is the InChIKey of (2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one?
The InChIKey is MCXXBDYRDCUDFI-IUCAKERBSA-N. The full InChI is InChI=1S/C10H13NO3/c11-9(8(13)6-12)10(14)7-4-2-1-3-5-7/h1-5,8-9,12-13H,6,11H2/t8-,9-/m0/s1.
What are the key properties of (2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one?
(2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one has a molecular weight of 195.22 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one is sourced from PubChem (CID 99867992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).