[2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide

C32H57N3O13 — CID 91073558

IUPAC[2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)NC(CO)CO.C=C(C)C(=O)OCCCNC(CO)CO.C=CC(=O)NC(CC)(CO)CO
InChIInChI=1S/C14H23NO6.C10H19NO4.C8H15NO3/c1-9(2)13(18)20-7-12(15-11(5-16)6-17)8-21-14(19)10(3)4;1-8(2)10(14)15-5-3-4-11-9(6-12)7-13;1-3-7(12)9-8(4-2,5-10)6-11/h11-12,15-17H,1,3,5-8H2,2,4H3;9,11-13H,1,3-7H2,2H3;3,10-11H,1,4-6H2,2H3,(H,9,12)
InChIKeyJNSOBCFDAWZBFB-UHFFFAOYSA-N
MW691.82 g/mol
LogP-1.60
Rot. Bonds23

About [2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide

[2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide (PubChem CID 91073558) has the molecular formula C32H57N3O13 and a molecular weight of 691.82 g/mol. Its IUPAC name is [2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name[2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
PubChem CID91073558
Molecular FormulaC32H57N3O13
Molecular Weight691.82 g/mol
Exact Mass691.39
IUPAC Name[2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)NC(CO)CO.C=C(C)C(=O)OCCCNC(CO)CO.C=CC(=O)NC(CC)(CO)CO
InChIInChI=1S/C14H23NO6.C10H19NO4.C8H15NO3/c1-9(2)13(18)20-7-12(15-11(5-16)6-17)8-21-14(19)10(3)4;1-8(2)10(14)15-5-3-4-11-9(6-12)7-13;1-3-7(12)9-8(4-2,5-10)6-11/h11-12,15-17H,1,3,5-8H2,2,4H3;9,11-13H,1,3-7H2,2H3;3,10-11H,1,4-6H2,2H3,(H,9,12)
InChIKeyJNSOBCFDAWZBFB-UHFFFAOYSA-N
XLogP-1.60
TPSA253.44 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 5-1.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The IUPAC name of [2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide (CID 91073558) is [2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide.
What is the SMILES notation for [2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The canonical SMILES for [2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide is C=C(C)C(=O)OCC(COC(=O)C(=C)C)NC(CO)CO.C=C(C)C(=O)OCCCNC(CO)CO.C=CC(=O)NC(CC)(CO)CO.
What is the InChIKey of [2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The InChIKey is JNSOBCFDAWZBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6.C10H19NO4.C8H15NO3/c1-9(2)13(18)20-7-12(15-11(5-16)6-17)8-21-14(19)10(3)4;1-8(2)10(14)15-5-3-4-11-9(6-12)7-13;1-3-7(12)9-8(4-2,5-10)6-11/h11-12,15-17H,1,3,5-8H2,2,4H3;9,11-13H,1,3-7H2,2H3;3,10-11H,1,4-6H2,2H3,(H,9,12).
What are the key properties of [2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
[2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide has a molecular weight of 691.82 g/mol, XLogP of -1.60, 23 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dihydroxypropan-2-ylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;3-(1,3-dihydroxypropan-2-ylamino)propyl 2-methylprop-2-enoate;N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide is sourced from PubChem (CID 91073558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).