(3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid

C21H23N3O4 — CID 68895776

IUPAC(3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CN[C@@H](CC(=O)O)c2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C21H23N3O4/c1-13-20-17(12-27-21(2,3)28-20)16(10-23-13)11-24-18(8-19(25)26)15-6-4-14(9-22)5-7-15/h4-7,10,18,24H,8,11-12H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyJOXJXOWPAPNSIF-SFHVURJKSA-N
MW381.43 g/mol
LogP3.21
Rot. Bonds6

About (3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid

(3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid (PubChem CID 68895776) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid
PubChem CID68895776
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid
SMILESCc1ncc(CN[C@@H](CC(=O)O)c2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C21H23N3O4/c1-13-20-17(12-27-21(2,3)28-20)16(10-23-13)11-24-18(8-19(25)26)15-6-4-14(9-22)5-7-15/h4-7,10,18,24H,8,11-12H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyJOXJXOWPAPNSIF-SFHVURJKSA-N
XLogP3.21
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid?
The IUPAC name of (3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid (CID 68895776) is (3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid?
The canonical SMILES for (3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid is Cc1ncc(CN[C@@H](CC(=O)O)c2ccc(C#N)cc2)c2c1OC(C)(C)OC2.
What is the InChIKey of (3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid?
The InChIKey is JOXJXOWPAPNSIF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-20-17(12-27-21(2,3)28-20)16(10-23-13)11-24-18(8-19(25)26)15-6-4-14(9-22)5-7-15/h4-7,10,18,24H,8,11-12H2,1-3H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid?
(3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 68895776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).