sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate

C16H20NNaO5 — CID 90469787

IUPACsodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate
SMILESC=C(C)C(=O)OCC(O)CN(CC(=O)[O-])c1ccc(C)cc1.[Na+]
InChIInChI=1S/C16H21NO5.Na/c1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);/q;+1/p-1
InChIKeyXONYCYHKPXRXCZ-UHFFFAOYSA-M
MW329.33 g/mol
LogP-2.96
Rot. Bonds8

About sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate

sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate (PubChem CID 90469787) has the molecular formula C16H20NNaO5 and a molecular weight of 329.33 g/mol. Its IUPAC name is sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate.

Molecular Properties

Compound Namesodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate
PubChem CID90469787
Molecular FormulaC16H20NNaO5
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Namesodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate
SMILESC=C(C)C(=O)OCC(O)CN(CC(=O)[O-])c1ccc(C)cc1.[Na+]
InChIInChI=1S/C16H21NO5.Na/c1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);/q;+1/p-1
InChIKeyXONYCYHKPXRXCZ-UHFFFAOYSA-M
XLogP-2.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxy-ethoxy)-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 645603
Magnesium, bis(3-(((carboxy-kappaO)methyl)(4-methylphenyl)amino-kappaN)-2-hydroxypropyl 2-methyl-2-propenoato)-, (T-4)-
CID 134693648
3-((Carboxymethyl)phenylamino)-2-hydroxypropyl 2-methyl-2-propenoate
CID 94302
3-((Carboxymethyl)(4-methylphenyl)amino)-2-hydroxypropyl 2-methyl-2-propenoate
CID 121863
N-Benzyl-N-(2-hydroxy-3-methacryloyloxypropyl)glycine
CID 127771
Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1)
CID 131872377
2-Propenoic acid, 2-methyl-, 2-hydroxy-3-(phenylamino)propyl ester
CID 22298239
2-Propenoic acid, 2-methyl-, 2-hydroxy-3-(methylphenylamino)propyl ester
CID 13044244
2-[(N,4-dimethylanilino)methyl]-2H-furan-5-one
CID 57653160
ethyl (Z)-2-(diethylamino)-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5351394
Bis{[{2-hydroxy-3-[(2-methylprop-2-enoyl)oxy]propyl}(4-methylphenyl)amino-kappaN]acetato-kappaO}magnesium
CID 138394558
magnesium bis(2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetic acid)
CID 158601045

Frequently Asked Questions

What is the IUPAC name of sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate?
The IUPAC name of sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate (CID 90469787) is sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate.
What is the SMILES notation for sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate?
The canonical SMILES for sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate is C=C(C)C(=O)OCC(O)CN(CC(=O)[O-])c1ccc(C)cc1.[Na+].
What is the InChIKey of sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate?
The InChIKey is XONYCYHKPXRXCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO5.Na/c1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate?
sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate has a molecular weight of 329.33 g/mol, XLogP of -2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(N-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-4-methylanilino)acetate is sourced from PubChem (CID 90469787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).