2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid

C21H25ClFN3O7 — CID 159989278

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESC[C@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1.NC(CO)(CO)CO
InChIInChI=1S/C17H14ClFN2O4.C4H11NO3/c1-9(13-3-2-10(19)8-20-13)24-16-7-15-11(6-12(16)18)14(21-25-15)4-5-17(22)23;5-4(1-6,2-7)3-8/h2-3,6-9H,4-5H2,1H3,(H,22,23);6-8H,1-3,5H2/t9-;/m0./s1
InChIKeyOGSYDOYDNSABGT-FVGYRXGTSA-N
MW485.90 g/mol
LogP1.83
Rot. Bonds9

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 159989278) has the molecular formula C21H25ClFN3O7 and a molecular weight of 485.90 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
PubChem CID159989278
Molecular FormulaC21H25ClFN3O7
Molecular Weight485.90 g/mol
Exact Mass485.14
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESC[C@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1.NC(CO)(CO)CO
InChIInChI=1S/C17H14ClFN2O4.C4H11NO3/c1-9(13-3-2-10(19)8-20-13)24-16-7-15-11(6-12(16)18)14(21-25-15)4-5-17(22)23;5-4(1-6,2-7)3-8/h2-3,6-9H,4-5H2,1H3,(H,22,23);6-8H,1-3,5H2/t9-;/m0./s1
InChIKeyOGSYDOYDNSABGT-FVGYRXGTSA-N
XLogP1.83
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.90
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 159989278) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is C[C@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The InChIKey is OGSYDOYDNSABGT-FVGYRXGTSA-N. The full InChI is InChI=1S/C17H14ClFN2O4.C4H11NO3/c1-9(13-3-2-10(19)8-20-13)24-16-7-15-11(6-12(16)18)14(21-25-15)4-5-17(22)23;5-4(1-6,2-7)3-8/h2-3,6-9H,4-5H2,1H3,(H,22,23);6-8H,1-3,5H2/t9-;/m0./s1.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 485.90 g/mol, XLogP of 1.83, 9 rotatable bonds, 5 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;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 159989278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).