(2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid

C25H25NO5 — CID 86706788

IUPAC(2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid
SMILESC[C@H](N)C(O)(c1ccccc1)c1ccccc1.O=C(O)Cc1coc2cc(O)ccc12
InChIInChI=1S/C15H17NO.C10H8O4/c1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14;11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h2-12,17H,16H2,1H3;1-2,4-5,11H,3H2,(H,12,13)/t12-;/m0./s1
InChIKeyPVOXUOJSFSAPMA-YDALLXLXSA-N
MW419.48 g/mol
LogP4.04
Rot. Bonds5

About (2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid

(2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid (PubChem CID 86706788) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid
PubChem CID86706788
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid
SMILESC[C@H](N)C(O)(c1ccccc1)c1ccccc1.O=C(O)Cc1coc2cc(O)ccc12
InChIInChI=1S/C15H17NO.C10H8O4/c1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14;11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h2-12,17H,16H2,1H3;1-2,4-5,11H,3H2,(H,12,13)/t12-;/m0./s1
InChIKeyPVOXUOJSFSAPMA-YDALLXLXSA-N
XLogP4.04
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-hydroxy-1-benzofuran-3-yl)acetohydrazide
CID 165437933
2-phenoxyethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414644
2-[5-(2-phenylpropan-2-yl)-1-benzofuran-3-yl]acetic acid
CID 9158963
3-(2-hydroxy-2-methylpropyl)-1-benzofuran-6-ol
CID 117121794
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414762
(4-phenylphenyl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415600
3-(2,2-dimethylpropyl)-1-benzofuran-6-ol
CID 22459006
(2-anilino-2-oxoethyl) 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807183
2-(6-ethyl-1-benzofuran-3-yl)acetic acid
CID 2393677
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 9456977
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741065
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid?
The IUPAC name of (2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid (CID 86706788) is (2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid?
The canonical SMILES for (2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid is C[C@H](N)C(O)(c1ccccc1)c1ccccc1.O=C(O)Cc1coc2cc(O)ccc12.
What is the InChIKey of (2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid?
The InChIKey is PVOXUOJSFSAPMA-YDALLXLXSA-N. The full InChI is InChI=1S/C15H17NO.C10H8O4/c1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14;11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h2-12,17H,16H2,1H3;1-2,4-5,11H,3H2,(H,12,13)/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid?
(2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid has a molecular weight of 419.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1,1-diphenylpropan-1-ol;2-(6-hydroxy-1-benzofuran-3-yl)acetic acid is sourced from PubChem (CID 86706788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).