2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid

C21H27N3O3 — CID 177174688

IUPAC2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid
SMILESCC(CNCC1CNc2cccnc2O1)c1cccc(C(C)(C)C(=O)O)c1
InChIInChI=1S/C21H27N3O3/c1-14(15-6-4-7-16(10-15)21(2,3)20(25)26)11-22-12-17-13-24-18-8-5-9-23-19(18)27-17/h4-10,14,17,22,24H,11-13H2,1-3H3,(H,25,26)
InChIKeySBVYEABDAMEJPI-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.01
Rot. Bonds7

About 2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid

2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid (PubChem CID 177174688) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid
PubChem CID177174688
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid
SMILESCC(CNCC1CNc2cccnc2O1)c1cccc(C(C)(C)C(=O)O)c1
InChIInChI=1S/C21H27N3O3/c1-14(15-6-4-7-16(10-15)21(2,3)20(25)26)11-22-12-17-13-24-18-8-5-9-23-19(18)27-17/h4-10,14,17,22,24H,11-13H2,1-3H3,(H,25,26)
InChIKeySBVYEABDAMEJPI-UHFFFAOYSA-N
XLogP3.01
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid (CID 177174688) is 2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid is CC(CNCC1CNc2cccnc2O1)c1cccc(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is SBVYEABDAMEJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14(15-6-4-7-16(10-15)21(2,3)20(25)26)11-22-12-17-13-24-18-8-5-9-23-19(18)27-17/h4-10,14,17,22,24H,11-13H2,1-3H3,(H,25,26).
What are the key properties of 2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid?
2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 369.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-ylmethylamino)propan-2-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 177174688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).