3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid

C21H24N2O6S — CID 24794000

IUPAC3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid
SMILESCC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3ccccc3C)cc21
InChIInChI=1S/C21H24N2O6S/c1-13-6-4-5-7-17(13)18(11-21(25)26)22-30(27,28)16-8-9-20-19(10-16)23(15(3)24)12-14(2)29-20/h4-10,14,18,22H,11-12H2,1-3H3,(H,25,26)
InChIKeyJFSIOUSHUYGJQR-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.62
Rot. Bonds6

About 3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid

3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid (PubChem CID 24794000) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid
PubChem CID24794000
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid
SMILESCC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3ccccc3C)cc21
InChIInChI=1S/C21H24N2O6S/c1-13-6-4-5-7-17(13)18(11-21(25)26)22-30(27,28)16-8-9-20-19(10-16)23(15(3)24)12-14(2)29-20/h4-10,14,18,22H,11-12H2,1-3H3,(H,25,26)
InChIKeyJFSIOUSHUYGJQR-UHFFFAOYSA-N
XLogP2.62
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-(3-fluoro-4-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 20902839
4-acetyl-N-(5-chloro-2-pyridinyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 20902819
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 46282650
4-acetyl-N-(2-bromophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 126459642
4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 82533666
4-acetyl-N-[3-(1H-indol-2-yl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 46375037
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
CID 82354970
4-ethyl-N,2-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355252
3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid
CID 167986474
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
(3S)-3-(2-chlorophenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 2431733

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid (CID 24794000) is 3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid is CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3ccccc3C)cc21.
What is the InChIKey of 3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is JFSIOUSHUYGJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-13-6-4-5-7-17(13)18(11-21(25)26)22-30(27,28)16-8-9-20-19(10-16)23(15(3)24)12-14(2)29-20/h4-10,14,18,22H,11-12H2,1-3H3,(H,25,26).
What are the key properties of 3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid?
3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 432.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 24794000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).