2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid

C31H38N2O7 — CID 68520064

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCO)cc1
InChIInChI=1S/C27H27NO4.C4H11NO3/c29-16-17-32-24-12-10-23(11-13-24)28-19-22(9-6-20-4-2-1-3-5-20)25-18-21(7-14-26(25)28)8-15-27(30)31;5-4(1-6,2-7)3-8/h1-5,7,10-14,18-19,29H,6,8-9,15-17H2,(H,30,31);6-8H,1-3,5H2
InChIKeyBYFCJVOGWPITQO-UHFFFAOYSA-N
MW550.65 g/mol
LogP2.46
Rot. Bonds13

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 68520064) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID68520064
Molecular FormulaC31H38N2O7
Molecular Weight550.65 g/mol
Exact Mass550.27
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCO)cc1
InChIInChI=1S/C27H27NO4.C4H11NO3/c29-16-17-32-24-12-10-23(11-13-24)28-19-22(9-6-20-4-2-1-3-5-20)25-18-21(7-14-26(25)28)8-15-27(30)31;5-4(1-6,2-7)3-8/h1-5,7,10-14,18-19,29H,6,8-9,15-17H2,(H,30,31);6-8H,1-3,5H2
InChIKeyBYFCJVOGWPITQO-UHFFFAOYSA-N
XLogP2.46
TPSA158.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 68520064) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid is NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCO)cc1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is BYFCJVOGWPITQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4.C4H11NO3/c29-16-17-32-24-12-10-23(11-13-24)28-19-22(9-6-20-4-2-1-3-5-20)25-18-21(7-14-26(25)28)8-15-27(30)31;5-4(1-6,2-7)3-8/h1-5,7,10-14,18-19,29H,6,8-9,15-17H2,(H,30,31);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 550.65 g/mol, XLogP of 2.46, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(2-hydroxyethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 68520064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).