(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid

C16H23NO5S — CID 122069831

IUPAC(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)CCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C16H23NO5S/c1-3-11(2)15(16(18)19)17-23(20,21)9-7-12-4-5-14-13(10-12)6-8-22-14/h4-5,10-11,15,17H,3,6-9H2,1-2H3,(H,18,19)/t11-,15-/m0/s1
InChIKeyZPHOKLSMCRADQT-NHYWBVRUSA-N
MW341.43 g/mol
LogP1.58
Rot. Bonds8

About (2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid

(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid (PubChem CID 122069831) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid
PubChem CID122069831
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)CCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C16H23NO5S/c1-3-11(2)15(16(18)19)17-23(20,21)9-7-12-4-5-14-13(10-12)6-8-22-14/h4-5,10-11,15,17H,3,6-9H2,1-2H3,(H,18,19)/t11-,15-/m0/s1
InChIKeyZPHOKLSMCRADQT-NHYWBVRUSA-N
XLogP1.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid
CID 122069451
(2S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-2-phenylacetic acid
CID 122067700
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid
CID 122068972
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
CID 122037040
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxypentan-3-one
CID 79617126
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid
CID 122071314
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]butan-2-amine
CID 81195482
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid (CID 122069831) is (2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NS(=O)(=O)CCc1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of (2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid?
The InChIKey is ZPHOKLSMCRADQT-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-3-11(2)15(16(18)19)17-23(20,21)9-7-12-4-5-14-13(10-12)6-8-22-14/h4-5,10-11,15,17H,3,6-9H2,1-2H3,(H,18,19)/t11-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid?
(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid has a molecular weight of 341.43 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122069831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).