(2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide

C12H17NO4 — CID 134855963

IUPAC(2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide
SMILESCN(C)C(=O)[C@@H](O)[C@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H17NO4/c1-13(2)12(17)11(16)10(15)9(14)8-6-4-3-5-7-8/h3-7,9-11,14-16H,1-2H3/t9-,10+,11-/m0/s1
InChIKeyUSFNJPFQPFAMKJ-AXFHLTTASA-N
MW239.27 g/mol
LogP-0.47
Rot. Bonds4

About (2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide

(2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide (PubChem CID 134855963) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide.

Molecular Properties

Compound Name(2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide
PubChem CID134855963
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide
SMILESCN(C)C(=O)[C@@H](O)[C@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H17NO4/c1-13(2)12(17)11(16)10(15)9(14)8-6-4-3-5-7-8/h3-7,9-11,14-16H,1-2H3/t9-,10+,11-/m0/s1
InChIKeyUSFNJPFQPFAMKJ-AXFHLTTASA-N
XLogP-0.47
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2,3-dihydroxy-N,N-dimethyl-3-phenylpropanamide
CID 102048863
N,N-dimethyl-2,2-diphenylacetamide
CID 19693860
bis(N,N-dimethyl-2,2-diphenylacetamide);sulfane
CID 89402051
N,N-dimethyl-2,2-diphenylacetamide;ethane
CID 67314826
2-[hydroxy(phenyl)methyl]-N,N,3-trimethylbut-3-enamide
CID 12682146
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide
CID 11263835
(1R,2S,3S,4S,5S,6R)-1,6-diphenylhexane-1,2,3,4,5,6-hexol
CID 134931219
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(2R,3S)-2,3-dihydroxy-N-(2-hydroxy-2-phenylethyl)-N-methyl-3-phenylpropanamide
CID 10757720
(1-hydroxy-1-phenylbut-3-en-2-yl) N,N-dimethylcarbamate
CID 102469609
N,N-dimethyl-2-(methylamino)-3-phenylbutanamide
CID 16748884

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide?
The IUPAC name of (2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide (CID 134855963) is (2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide.
What is the SMILES notation for (2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide?
The canonical SMILES for (2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide is CN(C)C(=O)[C@@H](O)[C@H](O)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide?
The InChIKey is USFNJPFQPFAMKJ-AXFHLTTASA-N. The full InChI is InChI=1S/C12H17NO4/c1-13(2)12(17)11(16)10(15)9(14)8-6-4-3-5-7-8/h3-7,9-11,14-16H,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of (2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide?
(2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide has a molecular weight of 239.27 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide is sourced from PubChem (CID 134855963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).