sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol

C32H38NNaO5 — CID 159904918

IUPACsodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol
SMILESCC(=O)O.Cc1cc(OC[C@H](O)CO)cc(C)c1-c1cccc(CNc2ccc3c(c2)CC2([CH-]3)CC2)c1C.[Na+]
InChIInChI=1S/C30H34NO3.C2H4O2.Na/c1-19-11-27(34-18-26(33)17-32)12-20(2)29(19)28-6-4-5-23(21(28)3)16-31-25-8-7-22-14-30(9-10-30)15-24(22)13-25;1-2(3)4;/h4-8,11-14,26,31-33H,9-10,15-18H2,1-3H3;1H3,(H,3,4);/q-1;;+1/t26-;;/m1../s1
InChIKeyVTEYJURQWRRUOS-FBHGDYMESA-N
MW539.65 g/mol
LogP2.61
Rot. Bonds8

About sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol

sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol (PubChem CID 159904918) has the molecular formula C32H38NNaO5 and a molecular weight of 539.65 g/mol. Its IUPAC name is sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Namesodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol
PubChem CID159904918
Molecular FormulaC32H38NNaO5
Molecular Weight539.65 g/mol
Exact Mass539.26
IUPAC Namesodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol
SMILESCC(=O)O.Cc1cc(OC[C@H](O)CO)cc(C)c1-c1cccc(CNc2ccc3c(c2)CC2([CH-]3)CC2)c1C.[Na+]
InChIInChI=1S/C30H34NO3.C2H4O2.Na/c1-19-11-27(34-18-26(33)17-32)12-20(2)29(19)28-6-4-5-23(21(28)3)16-31-25-8-7-22-14-30(9-10-30)15-24(22)13-25;1-2(3)4;/h4-8,11-14,26,31-33H,9-10,15-18H2,1-3H3;1H3,(H,3,4);/q-1;;+1/t26-;;/m1../s1
InChIKeyVTEYJURQWRRUOS-FBHGDYMESA-N
XLogP2.61
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol with MolForge

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Related Compounds

2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
CID 66725449
sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
CID 66725568
sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725675
4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 89039088
(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol
CID 162229908
N-[5-[(2,3-dimethylphenyl)methylamino]-2-methylphenyl]acetamide
CID 60980390
3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol
CID 18362183
3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
CID 66816322
3-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]propane-1,2-diol
CID 112609987
2-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylphenyl]-2-methylphenyl]methoxy-phenylmethyl]-1,2,4-oxadiazolidine-3,5-dione
CID 141302196
4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one
CID 59434123
2-bromo-2-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]acetaldehyde
CID 87391738

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol?
The IUPAC name of sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol (CID 159904918) is sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol?
The canonical SMILES for sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol is CC(=O)O.Cc1cc(OC[C@H](O)CO)cc(C)c1-c1cccc(CNc2ccc3c(c2)CC2([CH-]3)CC2)c1C.[Na+].
What is the InChIKey of sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol?
The InChIKey is VTEYJURQWRRUOS-FBHGDYMESA-N. The full InChI is InChI=1S/C30H34NO3.C2H4O2.Na/c1-19-11-27(34-18-26(33)17-32)12-20(2)29(19)28-6-4-5-23(21(28)3)16-31-25-8-7-22-14-30(9-10-30)15-24(22)13-25;1-2(3)4;/h4-8,11-14,26,31-33H,9-10,15-18H2,1-3H3;1H3,(H,3,4);/q-1;;+1/t26-;;/m1../s1.
What are the key properties of sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol?
sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol has a molecular weight of 539.65 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 159904918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).