2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid

C27H30N2O6 — CID 10435196

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1.NC(CO)(CO)CO
InChIInChI=1S/C23H19NO3.C4H11NO3/c1-15(23(25)26)17-6-7-19-13-21(11-9-18(19)12-17)27-14-20-10-8-16-4-2-3-5-22(16)24-20;5-4(1-6,2-7)3-8/h2-13,15H,14H2,1H3,(H,25,26);6-8H,1-3,5H2/t15-;/m0./s1
InChIKeyFKKBZYRUPFNJJC-RSAXXLAASA-N
MW478.55 g/mol
LogP2.82
Rot. Bonds8

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid (PubChem CID 10435196) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid
PubChem CID10435196
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1.NC(CO)(CO)CO
InChIInChI=1S/C23H19NO3.C4H11NO3/c1-15(23(25)26)17-6-7-19-13-21(11-9-18(19)12-17)27-14-20-10-8-16-4-2-3-5-22(16)24-20;5-4(1-6,2-7)3-8/h2-13,15H,14H2,1H3,(H,25,26);6-8H,1-3,5H2/t15-;/m0./s1
InChIKeyFKKBZYRUPFNJJC-RSAXXLAASA-N
XLogP2.82
TPSA146.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid (CID 10435196) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid is C[C@H](C(=O)O)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid?
The InChIKey is FKKBZYRUPFNJJC-RSAXXLAASA-N. The full InChI is InChI=1S/C23H19NO3.C4H11NO3/c1-15(23(25)26)17-6-7-19-13-21(11-9-18(19)12-17)27-14-20-10-8-16-4-2-3-5-22(16)24-20;5-4(1-6,2-7)3-8/h2-13,15H,14H2,1H3,(H,25,26);6-8H,1-3,5H2/t15-;/m0./s1.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid has a molecular weight of 478.55 g/mol, XLogP of 2.82, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-[6-(quinolin-2-ylmethoxy)naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 10435196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).