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

C31H36N2O5 — CID 68523383

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CC1(c3ccccc3)CC1)cn2-c1ccccc1
InChIInChI=1S/C27H25NO2.C4H11NO3/c29-26(30)14-12-20-11-13-25-24(17-20)21(19-28(25)23-9-5-2-6-10-23)18-27(15-16-27)22-7-3-1-4-8-22;5-4(1-6,2-7)3-8/h1-11,13,17,19H,12,14-16,18H2,(H,29,30);6-8H,1-3,5H2
InChIKeyOALHABCEAOZYSH-UHFFFAOYSA-N
MW516.64 g/mol
LogP3.58
Rot. Bonds10

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

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid (PubChem CID 68523383) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid
PubChem CID68523383
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid
SMILESNC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CC1(c3ccccc3)CC1)cn2-c1ccccc1
InChIInChI=1S/C27H25NO2.C4H11NO3/c29-26(30)14-12-20-11-13-25-24(17-20)21(19-28(25)23-9-5-2-6-10-23)18-27(15-16-27)22-7-3-1-4-8-22;5-4(1-6,2-7)3-8/h1-11,13,17,19H,12,14-16,18H2,(H,29,30);6-8H,1-3,5H2
InChIKeyOALHABCEAOZYSH-UHFFFAOYSA-N
XLogP3.58
TPSA128.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid (CID 68523383) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid is NC(CO)(CO)CO.O=C(O)CCc1ccc2c(c1)c(CC1(c3ccccc3)CC1)cn2-c1ccccc1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid?
The InChIKey is OALHABCEAOZYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2.C4H11NO3/c29-26(30)14-12-20-11-13-25-24(17-20)21(19-28(25)23-9-5-2-6-10-23)18-27(15-16-27)22-7-3-1-4-8-22;5-4(1-6,2-7)3-8/h1-11,13,17,19H,12,14-16,18H2,(H,29,30);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid has a molecular weight of 516.64 g/mol, XLogP of 3.58, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 68523383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).