2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid

C25H26N2O6S — CID 108755178

IUPAC2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1cccc(N2COc3ccc4ccccc4c3C2)c1)C(=O)O
InChIInChI=1S/C25H26N2O6S/c1-2-34(31,32)13-12-22(25(29)30)26-24(28)18-7-5-8-19(14-18)27-15-21-20-9-4-3-6-17(20)10-11-23(21)33-16-27/h3-11,14,22H,2,12-13,15-16H2,1H3,(H,26,28)(H,29,30)
InChIKeyBKSHNOORTGYRKV-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.20
Rot. Bonds8

About 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid

2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid (PubChem CID 108755178) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid
PubChem CID108755178
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1cccc(N2COc3ccc4ccccc4c3C2)c1)C(=O)O
InChIInChI=1S/C25H26N2O6S/c1-2-34(31,32)13-12-22(25(29)30)26-24(28)18-7-5-8-19(14-18)27-15-21-20-9-4-3-6-17(20)10-11-23(21)33-16-27/h3-11,14,22H,2,12-13,15-16H2,1H3,(H,26,28)(H,29,30)
InChIKeyBKSHNOORTGYRKV-UHFFFAOYSA-N
XLogP3.20
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid with MolForge

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Related Compounds

3-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-hydroxybenzoic acid
CID 108753917
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
CID 108756489
4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid
CID 108731666
3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)benzamide
CID 108765399
2-(4-ethylphenyl)-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 5050043
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755160
(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 107822185
2-(quinoline-6-carbonylamino)pentanoic acid
CID 62849349

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid (CID 108755178) is 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NC(=O)c1cccc(N2COc3ccc4ccccc4c3C2)c1)C(=O)O.
What is the InChIKey of 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid?
The InChIKey is BKSHNOORTGYRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-2-34(31,32)13-12-22(25(29)30)26-24(28)18-7-5-8-19(14-18)27-15-21-20-9-4-3-6-17(20)10-11-23(21)33-16-27/h3-11,14,22H,2,12-13,15-16H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid?
2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid has a molecular weight of 482.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dihydrobenzo[f][1,3]benzoxazin-2-yl)benzoyl]amino]-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108755178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).