4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid

C13H15N3O5 — CID 61157734

IUPAC4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1CNc2ccccc2O1)C(=O)O
InChIInChI=1S/C13H15N3O5/c14-11(17)5-8(13(19)20)16-12(18)10-6-15-7-3-1-2-4-9(7)21-10/h1-4,8,10,15H,5-6H2,(H2,14,17)(H,16,18)(H,19,20)
InChIKeyLBIWIIRRZUBSDA-UHFFFAOYSA-N
MW293.28 g/mol
LogP-0.70
Rot. Bonds5

About 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid

4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid (PubChem CID 61157734) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid
PubChem CID61157734
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1CNc2ccccc2O1)C(=O)O
InChIInChI=1S/C13H15N3O5/c14-11(17)5-8(13(19)20)16-12(18)10-6-15-7-3-1-2-4-9(7)21-10/h1-4,8,10,15H,5-6H2,(H2,14,17)(H,16,18)(H,19,20)
InChIKeyLBIWIIRRZUBSDA-UHFFFAOYSA-N
XLogP-0.70
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(ethylamino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43401495
N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 64643578
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
(2S)-4-amino-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid
CID 103870152
7-phenyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 167040387
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43500038
N-pyridazin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 116786757
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79107400
4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 53390034

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid (CID 61157734) is 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid is NC(=O)CC(NC(=O)C1CNc2ccccc2O1)C(=O)O.
What is the InChIKey of 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid?
The InChIKey is LBIWIIRRZUBSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c14-11(17)5-8(13(19)20)16-12(18)10-6-15-7-3-1-2-4-9(7)21-10/h1-4,8,10,15H,5-6H2,(H2,14,17)(H,16,18)(H,19,20).
What are the key properties of 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid?
4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid has a molecular weight of 293.28 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 61157734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).