2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid

C14H18N2O4 — CID 82261647

IUPAC2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid
SMILESCC1CNc2cc(C(=O)CNC(C)C(=O)O)ccc2O1
InChIInChI=1S/C14H18N2O4/c1-8-6-16-11-5-10(3-4-13(11)20-8)12(17)7-15-9(2)14(18)19/h3-5,8-9,15-16H,6-7H2,1-2H3,(H,18,19)
InChIKeyLPESYLXTXRZSNA-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.12
Rot. Bonds5

About 2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid

2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid (PubChem CID 82261647) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid
PubChem CID82261647
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid
SMILESCC1CNc2cc(C(=O)CNC(C)C(=O)O)ccc2O1
InChIInChI=1S/C14H18N2O4/c1-8-6-16-11-5-10(3-4-13(11)20-8)12(17)7-15-9(2)14(18)19/h3-5,8-9,15-16H,6-7H2,1-2H3,(H,18,19)
InChIKeyLPESYLXTXRZSNA-UHFFFAOYSA-N
XLogP1.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid (CID 82261647) is 2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid is CC1CNc2cc(C(=O)CNC(C)C(=O)O)ccc2O1.
What is the InChIKey of 2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is LPESYLXTXRZSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8-6-16-11-5-10(3-4-13(11)20-8)12(17)7-15-9(2)14(18)19/h3-5,8-9,15-16H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid?
2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 82261647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).