2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide

C14H28N2O6 — CID 87134522

IUPAC2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCCN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H28N2O6/c1-9(2)14(22)15-5-4-6-16(3)7-10(18)12(20)13(21)11(19)8-17/h10-13,17-21H,1,4-8H2,2-3H3,(H,15,22)/t10-,11+,12+,13+/m0/s1
InChIKeyZIHWMERXAXJWLY-UMSGYPCISA-N
MW320.39 g/mol
LogP-2.56
Rot. Bonds11

About 2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide

2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide (PubChem CID 87134522) has the molecular formula C14H28N2O6 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide
PubChem CID87134522
Molecular FormulaC14H28N2O6
Molecular Weight320.39 g/mol
Exact Mass320.19
IUPAC Name2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCCN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H28N2O6/c1-9(2)14(22)15-5-4-6-16(3)7-10(18)12(20)13(21)11(19)8-17/h10-13,17-21H,1,4-8H2,2-3H3,(H,15,22)/t10-,11+,12+,13+/m0/s1
InChIKeyZIHWMERXAXJWLY-UMSGYPCISA-N
XLogP-2.56
TPSA133.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 5-2.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-acetamidopropyl(methyl)amino]propyl]-2-methylprop-2-enamide
CID 87413302
(2R,3S,4R,5R)-6-[heptadecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10478004
6-[methyl(undecyl)amino]hexane-1,2,3,4,5-pentol
CID 72549336
(2R,3S,4R,5R)-6-[dodecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10316673
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-1-ene
CID 91268844
4-[methyl-[4-(2-methylprop-2-enoylamino)butyl]amino]butane-1-sulfonic acid
CID 170161162
N-[3-[acetyl(chloro)amino]propyl]-2-methylprop-2-enamide
CID 87932132
N-[2-[dodecyl(methyl)amino]ethyl]-2-methylprop-2-enamide
CID 88943735
N-[2-[ethyl(methyl)amino]ethyl]-2-methylprop-2-enamide
CID 18414873
2,3,4,5,6-pentahydroxy-N-[2-[methyl-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]ethyl]hexanamide
CID 58472211
N-[3-deuterio-3-(dimethylamino)propyl]-2-methylprop-2-enamide
CID 175928918
2-methyl-N-[3-[propyl(silyl)amino]propyl]prop-2-enamide
CID 173204091

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide (CID 87134522) is 2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide is C=C(C)C(=O)NCCCN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide?
The InChIKey is ZIHWMERXAXJWLY-UMSGYPCISA-N. The full InChI is InChI=1S/C14H28N2O6/c1-9(2)14(22)15-5-4-6-16(3)7-10(18)12(20)13(21)11(19)8-17/h10-13,17-21H,1,4-8H2,2-3H3,(H,15,22)/t10-,11+,12+,13+/m0/s1.
What are the key properties of 2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide?
2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide has a molecular weight of 320.39 g/mol, XLogP of -2.56, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]prop-2-enamide is sourced from PubChem (CID 87134522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).