2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid

C29H30N4O6S — CID 134249310

IUPAC2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid
SMILESCC(NC(=O)c1ccc2c(n1)OCCN2c1cc(C2CC2)nc(C2CC2)c1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H30N4O6S/c1-29(28(35)36,19-7-9-21(10-8-19)40(2,37)38)32-26(34)22-11-12-25-27(31-22)39-14-13-33(25)20-15-23(17-3-4-17)30-24(16-20)18-5-6-18/h7-12,15-18H,3-6,13-14H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyZYSFWPPMDWQUQQ-UHFFFAOYSA-N
MW562.65 g/mol
LogP3.90
Rot. Bonds8

About 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid

2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid (PubChem CID 134249310) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid
PubChem CID134249310
Molecular FormulaC29H30N4O6S
Molecular Weight562.65 g/mol
Exact Mass562.19
IUPAC Name2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid
SMILESCC(NC(=O)c1ccc2c(n1)OCCN2c1cc(C2CC2)nc(C2CC2)c1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H30N4O6S/c1-29(28(35)36,19-7-9-21(10-8-19)40(2,37)38)32-26(34)22-11-12-25-27(31-22)39-14-13-33(25)20-15-23(17-3-4-17)30-24(16-20)18-5-6-18/h7-12,15-18H,3-6,13-14H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyZYSFWPPMDWQUQQ-UHFFFAOYSA-N
XLogP3.90
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid (CID 134249310) is 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid is CC(NC(=O)c1ccc2c(n1)OCCN2c1cc(C2CC2)nc(C2CC2)c1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid?
The InChIKey is ZYSFWPPMDWQUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c1-29(28(35)36,19-7-9-21(10-8-19)40(2,37)38)32-26(34)22-11-12-25-27(31-22)39-14-13-33(25)20-15-23(17-3-4-17)30-24(16-20)18-5-6-18/h7-12,15-18H,3-6,13-14H2,1-2H3,(H,32,34)(H,35,36).
What are the key properties of 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid?
2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid has a molecular weight of 562.65 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carbonyl]amino]-2-(4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 134249310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).