2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid

C13H16N2O4 — CID 61499457

IUPAC2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
SMILESCC(NC(C)c1ccc2c(c1)NC(=O)CO2)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-7(14-8(2)13(17)18)9-3-4-11-10(5-9)15-12(16)6-19-11/h3-5,7-8,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBYBSTMYPUOBMJX-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.14
Rot. Bonds4

About 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid

2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid (PubChem CID 61499457) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
PubChem CID61499457
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
SMILESCC(NC(C)c1ccc2c(c1)NC(=O)CO2)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-7(14-8(2)13(17)18)9-3-4-11-10(5-9)15-12(16)6-19-11/h3-5,7-8,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBYBSTMYPUOBMJX-UHFFFAOYSA-N
XLogP1.14
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide
CID 34328305
6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34326521
(2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide
CID 34331873
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
6-[1-(4-methoxybutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 64600292
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid?
The IUPAC name of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid (CID 61499457) is 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid is CC(NC(C)c1ccc2c(c1)NC(=O)CO2)C(=O)O.
What is the InChIKey of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid?
The InChIKey is BYBSTMYPUOBMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7(14-8(2)13(17)18)9-3-4-11-10(5-9)15-12(16)6-19-11/h3-5,7-8,14H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid?
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid is sourced from PubChem (CID 61499457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).