2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate

C19H32N2O10 — CID 170852431

IUPAC2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCNC(=O)OCC(O)CO.C=CC(=O)NCO
InChIInChI=1S/C10H17NO6.C5H8O2.C4H7NO2/c1-7(2)9(14)16-4-3-11-10(15)17-6-8(13)5-12;1-4(2)5(6)7-3;1-2-4(7)5-3-6/h8,12-13H,1,3-6H2,2H3,(H,11,15);1H2,2-3H3;2,6H,1,3H2,(H,5,7)
InChIKeyCZJHLEQWTZKSNG-UHFFFAOYSA-N
MW448.47 g/mol
LogP-0.84
Rot. Bonds10

About 2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate

2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate (PubChem CID 170852431) has the molecular formula C19H32N2O10 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate
PubChem CID170852431
Molecular FormulaC19H32N2O10
Molecular Weight448.47 g/mol
Exact Mass448.21
IUPAC Name2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCNC(=O)OCC(O)CO.C=CC(=O)NCO
InChIInChI=1S/C10H17NO6.C5H8O2.C4H7NO2/c1-7(2)9(14)16-4-3-11-10(15)17-6-8(13)5-12;1-4(2)5(6)7-3;1-2-4(7)5-3-6/h8,12-13H,1,3-6H2,2H3,(H,11,15);1H2,2-3H3;2,6H,1,3H2,(H,5,7)
InChIKeyCZJHLEQWTZKSNG-UHFFFAOYSA-N
XLogP-0.84
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate (CID 170852431) is 2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCNC(=O)OCC(O)CO.C=CC(=O)NCO.
What is the InChIKey of 2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate?
The InChIKey is CZJHLEQWTZKSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6.C5H8O2.C4H7NO2/c1-7(2)9(14)16-4-3-11-10(15)17-6-8(13)5-12;1-4(2)5(6)7-3;1-2-4(7)5-3-6/h8,12-13H,1,3-6H2,2H3,(H,11,15);1H2,2-3H3;2,6H,1,3H2,(H,5,7).
What are the key properties of 2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate?
2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate has a molecular weight of 448.47 g/mol, XLogP of -0.84, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropoxycarbonylamino)ethyl 2-methylprop-2-enoate;N-(hydroxymethyl)prop-2-enamide;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 170852431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).