2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid

C15H18N2O5S — CID 138042035

IUPAC2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(Cc1ccccn1)S(=O)(=O)c1ccoc1
InChIInChI=1S/C15H18N2O5S/c1-11(2)14(15(18)19)17(9-12-5-3-4-7-16-12)23(20,21)13-6-8-22-10-13/h3-8,10-11,14H,9H2,1-2H3,(H,18,19)
InChIKeyLCVPKBIZIUZQBX-UHFFFAOYSA-N
MW338.38 g/mol
LogP1.97
Rot. Bonds7

About 2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid

2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid (PubChem CID 138042035) has the molecular formula C15H18N2O5S and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid
PubChem CID138042035
Molecular FormulaC15H18N2O5S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Name2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(Cc1ccccn1)S(=O)(=O)c1ccoc1
InChIInChI=1S/C15H18N2O5S/c1-11(2)14(15(18)19)17(9-12-5-3-4-7-16-12)23(20,21)13-6-8-22-10-13/h3-8,10-11,14H,9H2,1-2H3,(H,18,19)
InChIKeyLCVPKBIZIUZQBX-UHFFFAOYSA-N
XLogP1.97
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-propan-2-yl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 47268230
2-methyl-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328653
N-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)acetamide
CID 168810754
2-[bis(pyridin-2-ylmethyl)amino]propanoic acid;manganese(2+);hydrochloride
CID 25264863
3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid
CID 115186252
2-[(3-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid
CID 146128222
(2S)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 78967862
N-propan-2-yl-2-pyrazol-1-yl-N-(pyridin-2-ylmethyl)acetamide
CID 51088398
3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223176
(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
CID 23657693
N-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboxamide
CID 115590459
3-fluoro-N-propan-2-yl-N-(pyridin-2-ylmethyl)pyridine-2-sulfonamide
CID 103299752

Frequently Asked Questions

What is the IUPAC name of 2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid (CID 138042035) is 2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(Cc1ccccn1)S(=O)(=O)c1ccoc1.
What is the InChIKey of 2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid?
The InChIKey is LCVPKBIZIUZQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-11(2)14(15(18)19)17(9-12-5-3-4-7-16-12)23(20,21)13-6-8-22-10-13/h3-8,10-11,14H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid?
2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid has a molecular weight of 338.38 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-3-ylsulfonyl(pyridin-2-ylmethyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 138042035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).