(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C15H18FNO6S — CID 122685727

IUPAC(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)O
InChIInChI=1S/C15H18FNO6S/c1-15(2,3)22-8-11(14(18)19)17-24(20,21)13-7-9-6-10(16)4-5-12(9)23-13/h4-7,11,17H,8H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyRDXUVLNBWKEKEK-NSHDSACASA-N
MW359.38 g/mol
LogP2.12
Rot. Bonds6

About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 122685727) has the molecular formula C15H18FNO6S and a molecular weight of 359.38 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID122685727
Molecular FormulaC15H18FNO6S
Molecular Weight359.38 g/mol
Exact Mass359.08
IUPAC Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)O
InChIInChI=1S/C15H18FNO6S/c1-15(2,3)22-8-11(14(18)19)17-24(20,21)13-7-9-6-10(16)4-5-12(9)23-13/h4-7,11,17H,8H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyRDXUVLNBWKEKEK-NSHDSACASA-N
XLogP2.12
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Biphenylsulfonamide carboxylate, 23
CID 24901488
(2S)-3-methyl-2-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-4-sulfonamido}butanoic acid
CID 25263245
(2R)-3-methyl-2-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-4-sulfonamido}butanoic acid
CID 25263244
(2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid
CID 44574994
N-(dibenzo[b,d]furan-2-ylsulfonyl)-4-fluorophenylalanine
CID 5296329
(2S)-1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)sulfonyl]piperidine-2-carboxylic acid
CID 164641155
Ethyl 2-[(7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate
CID 15158745
Ethyl 2-[(3-bromo-7-fluoro-1-benzofuran-2-yl)sulfonylamino]acetate
CID 15158748
2-[(7-Fluoro-1-benzofuran-2-yl)sulfonylamino]acetic acid
CID 15158757
2-(Dibenzofuran-2-ylsulfonylamino)-6-[(4-fluorophenyl)sulfonylamino]hexanoic acid
CID 21700797
2-[(5-Fluoro-1-benzofuran-2-yl)sulfonyl-propan-2-ylamino]acetic acid
CID 121977878
5-fluoro-N-propan-2-yl-1-benzofuran-2-sulfonamide
CID 122685662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 122685727) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is RDXUVLNBWKEKEK-NSHDSACASA-N. The full InChI is InChI=1S/C15H18FNO6S/c1-15(2,3)22-8-11(14(18)19)17-24(20,21)13-7-9-6-10(16)4-5-12(9)23-13/h4-7,11,17H,8H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 359.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 122685727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).