(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid

C12H14N2O4 — CID 22800839

IUPAC(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid
SMILESC[C@](N)(Cc1ccc2c(c1)OCC(=O)N2)C(=O)O
InChIInChI=1S/C12H14N2O4/c1-12(13,11(16)17)5-7-2-3-8-9(4-7)18-6-10(15)14-8/h2-4H,5-6,13H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyRIFZVCHDNBSACF-LBPRGKRZSA-N
MW250.25 g/mol
LogP0.36
Rot. Bonds3

About (2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid

(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid (PubChem CID 22800839) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid
PubChem CID22800839
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid
SMILESC[C@](N)(Cc1ccc2c(c1)OCC(=O)N2)C(=O)O
InChIInChI=1S/C12H14N2O4/c1-12(13,11(16)17)5-7-2-3-8-9(4-7)18-6-10(15)14-8/h2-4H,5-6,13H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKeyRIFZVCHDNBSACF-LBPRGKRZSA-N
XLogP0.36
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
CID 116994736
6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 116925145
(2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride
CID 70619117
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738564
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82480797
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690
phenyl N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]carbamate
CID 110738535
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 79290683
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid (CID 22800839) is (2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid is C[C@](N)(Cc1ccc2c(c1)OCC(=O)N2)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid?
The InChIKey is RIFZVCHDNBSACF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(13,11(16)17)5-7-2-3-8-9(4-7)18-6-10(15)14-8/h2-4H,5-6,13H2,1H3,(H,14,15)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid?
(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid is sourced from PubChem (CID 22800839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).