2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid

C10H13NO6S — CID 18073178

IUPAC2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1ccoc1)C(=O)O
InChIInChI=1S/C10H13NO6S/c1-18(15,16)5-3-8(10(13)14)11-9(12)7-2-4-17-6-7/h2,4,6,8H,3,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyJAAOBKNFJXBDIJ-UHFFFAOYSA-N
MW275.28 g/mol
LogP-0.10
Rot. Bonds6

About 2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid

2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid (PubChem CID 18073178) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid
PubChem CID18073178
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Name2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1ccoc1)C(=O)O
InChIInChI=1S/C10H13NO6S/c1-18(15,16)5-3-8(10(13)14)11-9(12)7-2-4-17-6-7/h2,4,6,8H,3,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyJAAOBKNFJXBDIJ-UHFFFAOYSA-N
XLogP-0.10
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid
CID 43107275
2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 106850886
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
(2R)-2-[2-(furan-3-carbonylamino)propanoylamino]-4-methylpentanoic acid
CID 119363522
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510
2-[2-(furan-3-carbonylamino)propanoylamino]-4-methylpentanoic acid
CID 119188091
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 43358779
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694

Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid (CID 18073178) is 2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)c1ccoc1)C(=O)O.
What is the InChIKey of 2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is JAAOBKNFJXBDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S/c1-18(15,16)5-3-8(10(13)14)11-9(12)7-2-4-17-6-7/h2,4,6,8H,3,5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid?
2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 275.28 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 18073178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).