2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid

C11H11NO4S — CID 170963194

IUPAC2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid
SMILESO=C(O)CNC(=O)c1ccc2c(c1)OCCS2
InChIInChI=1S/C11H11NO4S/c13-10(14)6-12-11(15)7-1-2-9-8(5-7)16-3-4-17-9/h1-2,5H,3-4,6H2,(H,12,15)(H,13,14)
InChIKeyQDUYDMMSZAGMLE-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.99
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid

2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid (PubChem CID 170963194) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid
PubChem CID170963194
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid
SMILESO=C(O)CNC(=O)c1ccc2c(c1)OCCS2
InChIInChI=1S/C11H11NO4S/c13-10(14)6-12-11(15)7-1-2-9-8(5-7)16-3-4-17-9/h1-2,5H,3-4,6H2,(H,12,15)(H,13,14)
InChIKeyQDUYDMMSZAGMLE-UHFFFAOYSA-N
XLogP0.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzamidoacetic acid;hydrofluoride
CID 174760685
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone
CID 178137541
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
CID 120513618
2-[(3-fluoro-4-morpholin-4-ylbenzoyl)amino]acetic acid
CID 119350129
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]acetic acid
CID 3478136
2-[[3-amino-4-(dimethylamino)benzoyl]amino]acetic acid
CID 110488287
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid (CID 170963194) is 2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid is O=C(O)CNC(=O)c1ccc2c(c1)OCCS2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid?
The InChIKey is QDUYDMMSZAGMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c13-10(14)6-12-11(15)7-1-2-9-8(5-7)16-3-4-17-9/h1-2,5H,3-4,6H2,(H,12,15)(H,13,14).
What are the key properties of 2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid?
2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid has a molecular weight of 253.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid is sourced from PubChem (CID 170963194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).