(3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one

C14H21NO4 — CID 101459600

IUPAC(3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one
SMILESCOc1ccc(N[C@H](C(C)C)[C@@H](O)C(=O)CO)cc1
InChIInChI=1S/C14H21NO4/c1-9(2)13(14(18)12(17)8-16)15-10-4-6-11(19-3)7-5-10/h4-7,9,13-16,18H,8H2,1-3H3/t13-,14+/m1/s1
InChIKeyOBGOOBJGHUNZJK-KGLIPLIRSA-N
MW267.32 g/mol
LogP1.05
Rot. Bonds7

About (3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one

(3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one (PubChem CID 101459600) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one.

Molecular Properties

Compound Name(3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one
PubChem CID101459600
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one
SMILESCOc1ccc(N[C@H](C(C)C)[C@@H](O)C(=O)CO)cc1
InChIInChI=1S/C14H21NO4/c1-9(2)13(14(18)12(17)8-16)15-10-4-6-11(19-3)7-5-10/h4-7,9,13-16,18H,8H2,1-3H3/t13-,14+/m1/s1
InChIKeyOBGOOBJGHUNZJK-KGLIPLIRSA-N
XLogP1.05
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid
CID 11448103
(4S,5S)-6,6-dimethoxy-5-(4-methoxyanilino)-4-methylhexan-3-one
CID 101455324
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(4-methoxyphenyl)hexanamide
CID 72548867
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-methoxybenzamide
CID 58343536
(4R)-4-(4-methoxyanilino)-6-methylheptan-2-one
CID 11425205
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
N-(4-methoxyphenyl)-4-methyl-3-oxopentanamide
CID 10752233
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
(2R)-2-hydroxy-N-(4-methoxyphenyl)butanamide
CID 139626636

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one?
The IUPAC name of (3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one (CID 101459600) is (3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one.
What is the SMILES notation for (3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one?
The canonical SMILES for (3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one is COc1ccc(N[C@H](C(C)C)[C@@H](O)C(=O)CO)cc1.
What is the InChIKey of (3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one?
The InChIKey is OBGOOBJGHUNZJK-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(2)13(14(18)12(17)8-16)15-10-4-6-11(19-3)7-5-10/h4-7,9,13-16,18H,8H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one?
(3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one has a molecular weight of 267.32 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1,3-dihydroxy-4-(4-methoxyanilino)-5-methylhexan-2-one is sourced from PubChem (CID 101459600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).