2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid

C36H46N2O9 — CID 161063188

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid
SMILESCC([NH3+])(CO)CO.NC(CO)(CO)CO.O=C(O)Cc1ccc(-c2ccccc2)cc1.O=C([O-])Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C14H12O2.C4H11NO3.C4H11NO2/c2*15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;5-4(1-6,2-7)3-8;1-4(5,2-6)3-7/h2*1-9H,10H2,(H,15,16);6-8H,1-3,5H2;6-7H,2-3,5H2,1H3
InChIKeyUDQZMHGRQXDERT-UHFFFAOYSA-N
MW650.77 g/mol
LogP0.26
Rot. Bonds11

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid (PubChem CID 161063188) has the molecular formula C36H46N2O9 and a molecular weight of 650.77 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid
PubChem CID161063188
Molecular FormulaC36H46N2O9
Molecular Weight650.77 g/mol
Exact Mass650.32
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid
SMILESCC([NH3+])(CO)CO.NC(CO)(CO)CO.O=C(O)Cc1ccc(-c2ccccc2)cc1.O=C([O-])Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C14H12O2.C4H11NO3.C4H11NO2/c2*15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;5-4(1-6,2-7)3-8;1-4(5,2-6)3-7/h2*1-9H,10H2,(H,15,16);6-8H,1-3,5H2;6-7H,2-3,5H2,1H3
InChIKeyUDQZMHGRQXDERT-UHFFFAOYSA-N
XLogP0.26
TPSA232.24 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 50.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

calcium;hydride;2-(4-phenylphenyl)acetic acid
CID 174946649
[(1S,2S)-2-amino-1,2-diphenylethyl]azanium;methanol;2-(4-phenylphenyl)acetate
CID 139194947
1-aminopropan-1-ol;2-(4-phenylphenyl)acetic acid;hydrochloride
CID 86623035
2-(dimethylamino)ethanol;2-(4-phenylphenyl)acetic acid
CID 174946670
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline
CID 69498247
bis(diethyl-(2-hydroxyethyl)-methylazanium);2-(4-phenylphenyl)acetate;iodide
CID 71439210
2-[4-[4-(aminomethyl)phenyl]phenyl]acetic acid
CID 1394294
calcium;hydride;2-phenylacetic acid
CID 173132712
lithium 2-phenylacetate
CID 19205773
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
2-[4-[3-(dimethylamino)phenyl]phenyl]acetic acid
CID 39226081
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid (CID 161063188) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid is CC([NH3+])(CO)CO.NC(CO)(CO)CO.O=C(O)Cc1ccc(-c2ccccc2)cc1.O=C([O-])Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid?
The InChIKey is UDQZMHGRQXDERT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12O2.C4H11NO3.C4H11NO2/c2*15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;5-4(1-6,2-7)3-8;1-4(5,2-6)3-7/h2*1-9H,10H2,(H,15,16);6-8H,1-3,5H2;6-7H,2-3,5H2,1H3.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid has a molecular weight of 650.77 g/mol, XLogP of 0.26, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(1,3-dihydroxy-2-methylpropan-2-yl)azanium;2-(4-phenylphenyl)acetate;2-(4-phenylphenyl)acetic acid is sourced from PubChem (CID 161063188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).