N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide

C12H21NO5 — CID 147869647

IUPACN-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N[C@@H]1[C@H](C)OC(CO)C(OC)[C@@H]1O
InChIInChI=1S/C12H21NO5/c1-6(2)12(16)13-9-7(3)18-8(5-14)11(17-4)10(9)15/h7-11,14-15H,1,5H2,2-4H3,(H,13,16)/t7-,8?,9+,10+,11?/m0/s1
InChIKeyHYJCUAKYWSHVOT-YJPZDHHCSA-N
MW259.30 g/mol
LogP-0.80
Rot. Bonds4

About N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide

N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide (PubChem CID 147869647) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide
PubChem CID147869647
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC NameN-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N[C@@H]1[C@H](C)OC(CO)C(OC)[C@@H]1O
InChIInChI=1S/C12H21NO5/c1-6(2)12(16)13-9-7(3)18-8(5-14)11(17-4)10(9)15/h7-11,14-15H,1,5H2,2-4H3,(H,13,16)/t7-,8?,9+,10+,11?/m0/s1
InChIKeyHYJCUAKYWSHVOT-YJPZDHHCSA-N
XLogP-0.80
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 158807122
[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]azanium
CID 140889398
N-[(2S,5S,6S)-5-[(2S,4R,5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 140525939
N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide
CID 171600474
N-[5-[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 59022417
5-(ethylamino)-2-(hydroxymethyl)-3-methoxy-6-methyloxan-4-ol
CID 134238121
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]acetamide
CID 23380361
tetrakis([2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanide);tetrakis(yttrium)
CID 159614309
2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid
CID 154627440
(2R,3R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol
CID 149339632
(4R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol
CID 122579164
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide (CID 147869647) is N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide is C=C(C)C(=O)N[C@@H]1[C@H](C)OC(CO)C(OC)[C@@H]1O.
What is the InChIKey of N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide?
The InChIKey is HYJCUAKYWSHVOT-YJPZDHHCSA-N. The full InChI is InChI=1S/C12H21NO5/c1-6(2)12(16)13-9-7(3)18-8(5-14)11(17-4)10(9)15/h7-11,14-15H,1,5H2,2-4H3,(H,13,16)/t7-,8?,9+,10+,11?/m0/s1.
What are the key properties of N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide?
N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide has a molecular weight of 259.30 g/mol, XLogP of -0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 147869647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).