2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide

C10H17NO6 — CID 22858879

IUPAC2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide
SMILESC=C(C)C(=O)N[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O
InChIInChI=1S/C10H17NO6/c1-5(2)10(17)11-8(6(14)3-12)9(16)7(15)4-13/h3,6-9,13-16H,1,4H2,2H3,(H,11,17)/t6-,7+,8+,9+/m0/s1
InChIKeyMSPPFNXVLRXDGO-JQCXWYLXSA-N
MW247.25 g/mol
LogP-2.68
Rot. Bonds7

About 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide

2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide (PubChem CID 22858879) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide
PubChem CID22858879
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide
SMILESC=C(C)C(=O)N[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O
InChIInChI=1S/C10H17NO6/c1-5(2)10(17)11-8(6(14)3-12)9(16)7(15)4-13/h3,6-9,13-16H,1,4H2,2H3,(H,11,17)/t6-,7+,8+,9+/m0/s1
InChIKeyMSPPFNXVLRXDGO-JQCXWYLXSA-N
XLogP-2.68
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-2.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide with MolForge

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Related Compounds

bis(2-methylprop-2-enoic acid);2,3,4,5,6-pentahydroxyhexanal
CID 174462033
2-methylprop-2-enamide;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87645451
N-(1,2-dihydroxyethyl)-2-methylprop-2-enamide
CID 88801162
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
CID 87881903
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide (CID 22858879) is 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide is C=C(C)C(=O)N[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O.
What is the InChIKey of 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide?
The InChIKey is MSPPFNXVLRXDGO-JQCXWYLXSA-N. The full InChI is InChI=1S/C10H17NO6/c1-5(2)10(17)11-8(6(14)3-12)9(16)7(15)4-13/h3,6-9,13-16H,1,4H2,2H3,(H,11,17)/t6-,7+,8+,9+/m0/s1.
What are the key properties of 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide?
2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide has a molecular weight of 247.25 g/mol, XLogP of -2.68, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide is sourced from PubChem (CID 22858879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).