3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid

C13H16N2O4 — CID 82486288

IUPAC3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
SMILESCC1Oc2ccc(C(C)(N)CC(=O)O)cc2NC1=O
InChIInChI=1S/C13H16N2O4/c1-7-12(18)15-9-5-8(3-4-10(9)19-7)13(2,14)6-11(16)17/h3-5,7H,6,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyVZOKCCMQVSTTOT-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.05
Rot. Bonds3

About 3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid

3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid (PubChem CID 82486288) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
PubChem CID82486288
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
SMILESCC1Oc2ccc(C(C)(N)CC(=O)O)cc2NC1=O
InChIInChI=1S/C13H16N2O4/c1-7-12(18)15-9-5-8(3-4-10(9)19-7)13(2,14)6-11(16)17/h3-5,7H,6,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyVZOKCCMQVSTTOT-UHFFFAOYSA-N
XLogP1.05
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82480797
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-(3-amino-1,1-difluoropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116838571
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891
3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116840759
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride
CID 119694614
1-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 115168250

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
The IUPAC name of 3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid (CID 82486288) is 3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid.
What is the SMILES notation for 3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
The canonical SMILES for 3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid is CC1Oc2ccc(C(C)(N)CC(=O)O)cc2NC1=O.
What is the InChIKey of 3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
The InChIKey is VZOKCCMQVSTTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7-12(18)15-9-5-8(3-4-10(9)19-7)13(2,14)6-11(16)17/h3-5,7H,6,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid?
3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid is sourced from PubChem (CID 82486288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).