4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid

C11H13NO7S — CID 43107275

IUPAC4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1ccc(=O)oc1)C(=O)O
InChIInChI=1S/C11H13NO7S/c1-20(17,18)5-4-8(11(15)16)12-10(14)7-2-3-9(13)19-6-7/h2-3,6,8H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyFTXJWEOQWRCWLS-UHFFFAOYSA-N
MW303.29 g/mol
LogP-0.74
Rot. Bonds6

About 4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid

4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid (PubChem CID 43107275) has the molecular formula C11H13NO7S and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid
PubChem CID43107275
Molecular FormulaC11H13NO7S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1ccc(=O)oc1)C(=O)O
InChIInChI=1S/C11H13NO7S/c1-20(17,18)5-4-8(11(15)16)12-10(14)7-2-3-9(13)19-6-7/h2-3,6,8H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyFTXJWEOQWRCWLS-UHFFFAOYSA-N
XLogP-0.74
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid
CID 18073178
2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 106850886
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
2-methyl-3-[(6-oxopyran-3-carbonyl)amino]propanoic acid
CID 62675301
2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510
(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
CID 119244235
2-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114818817
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 43358779

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid (CID 43107275) is 4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)c1ccc(=O)oc1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid?
The InChIKey is FTXJWEOQWRCWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7S/c1-20(17,18)5-4-8(11(15)16)12-10(14)7-2-3-9(13)19-6-7/h2-3,6,8H,4-5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid?
4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid has a molecular weight of 303.29 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43107275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).