(2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

C25H26N2O6 — CID 166631932

IUPAC(2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CN[C@@H](CO)C(=O)O
InChIInChI=1S/C25H26N2O6/c1-15-18(16-7-9-22-23(12-16)33-11-10-32-22)4-3-5-19(15)20-8-6-17(24(27-20)31-2)13-26-21(14-28)25(29)30/h3-9,12,21,26,28H,10-11,13-14H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKeyQNOOFILPSJQZQS-NRFANRHFSA-N
MW450.49 g/mol
LogP3.04
Rot. Bonds8

About (2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166631932) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
PubChem CID166631932
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CN[C@@H](CO)C(=O)O
InChIInChI=1S/C25H26N2O6/c1-15-18(16-7-9-22-23(12-16)33-11-10-32-22)4-3-5-19(15)20-8-6-17(24(27-20)31-2)13-26-21(14-28)25(29)30/h3-9,12,21,26,28H,10-11,13-14H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKeyQNOOFILPSJQZQS-NRFANRHFSA-N
XLogP3.04
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 166631932) is (2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CN[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is QNOOFILPSJQZQS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-15-18(16-7-9-22-23(12-16)33-11-10-32-22)4-3-5-19(15)20-8-6-17(24(27-20)31-2)13-26-21(14-28)25(29)30/h3-9,12,21,26,28H,10-11,13-14H2,1-2H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 450.49 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166631932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).