4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid

C13H16N2O4 — CID 64890115

IUPAC4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)N1CCOc2ccccc21
InChIInChI=1S/C13H16N2O4/c14-9(5-6-12(16)17)13(18)15-7-8-19-11-4-2-1-3-10(11)15/h1-4,9H,5-8,14H2,(H,16,17)
InChIKeyFONKVZMJSWFZMT-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.60
Rot. Bonds4

About 4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid

4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid (PubChem CID 64890115) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid
PubChem CID64890115
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)N1CCOc2ccccc21
InChIInChI=1S/C13H16N2O4/c14-9(5-6-12(16)17)13(18)15-7-8-19-11-4-2-1-3-10(11)15/h1-4,9H,5-8,14H2,(H,16,17)
InChIKeyFONKVZMJSWFZMT-UHFFFAOYSA-N
XLogP0.60
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
CID 61258539
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296
3-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylpropan-1-one
CID 62876977
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 103871152
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 119134717
4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 107146294
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56582322
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3,3-dimethyl-1-phenylbutyl)-4-oxobutanamide
CID 56565281

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid (CID 64890115) is 4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)N1CCOc2ccccc21.
What is the InChIKey of 4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid?
The InChIKey is FONKVZMJSWFZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-9(5-6-12(16)17)13(18)15-7-8-19-11-4-2-1-3-10(11)15/h1-4,9H,5-8,14H2,(H,16,17).
What are the key properties of 4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid?
4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-oxopentanoic acid is sourced from PubChem (CID 64890115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).