2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid

C23H30ClN3O6 — CID 145102682

IUPAC2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESCCC(N)(CO)CO.Cc1ccc(C(C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nc1
InChIInChI=1S/C18H17ClN2O4.C5H13NO2/c1-10-3-4-14(20-9-10)11(2)24-17-8-16-12(7-13(17)19)15(21-25-16)5-6-18(22)23;1-2-5(6,3-7)4-8/h3-4,7-9,11H,5-6H2,1-2H3,(H,22,23);7-8H,2-4,6H2,1H3
InChIKeyZKLCTUKJQGKZMN-UHFFFAOYSA-N
MW479.96 g/mol
LogP3.42
Rot. Bonds9

About 2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid

2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 145102682) has the molecular formula C23H30ClN3O6 and a molecular weight of 479.96 g/mol. Its IUPAC name is 2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
PubChem CID145102682
Molecular FormulaC23H30ClN3O6
Molecular Weight479.96 g/mol
Exact Mass479.18
IUPAC Name2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESCCC(N)(CO)CO.Cc1ccc(C(C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nc1
InChIInChI=1S/C18H17ClN2O4.C5H13NO2/c1-10-3-4-14(20-9-10)11(2)24-17-8-16-12(7-13(17)19)15(21-25-16)5-6-18(22)23;1-2-5(6,3-7)4-8/h3-4,7-9,11H,5-6H2,1-2H3,(H,22,23);7-8H,2-4,6H2,1H3
InChIKeyZKLCTUKJQGKZMN-UHFFFAOYSA-N
XLogP3.42
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 145102682) is 2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is CCC(N)(CO)CO.Cc1ccc(C(C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nc1.
What is the InChIKey of 2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The InChIKey is ZKLCTUKJQGKZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4.C5H13NO2/c1-10-3-4-14(20-9-10)11(2)24-17-8-16-12(7-13(17)19)15(21-25-16)5-6-18(22)23;1-2-5(6,3-7)4-8/h3-4,7-9,11H,5-6H2,1-2H3,(H,22,23);7-8H,2-4,6H2,1H3.
What are the key properties of 2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 479.96 g/mol, XLogP of 3.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 145102682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).