(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid

C16H21NO6S — CID 119360485

IUPAC(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCS(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C16H21NO6S/c1-10(2)15(16(19)20)17-14(18)5-8-24(21)11-3-4-12-13(9-11)23-7-6-22-12/h3-4,9-10,15H,5-8H2,1-2H3,(H,17,18)(H,19,20)/t15-,24?/m0/s1
InChIKeyHUJXTKFGRHCQPM-FZADBTJQSA-N
MW355.41 g/mol
LogP1.18
Rot. Bonds7

About (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid (PubChem CID 119360485) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid
PubChem CID119360485
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCS(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C16H21NO6S/c1-10(2)15(16(19)20)17-14(18)5-8-24(21)11-3-4-12-13(9-11)23-7-6-22-12/h3-4,9-10,15H,5-8H2,1-2H3,(H,17,18)(H,19,20)/t15-,24?/m0/s1
InChIKeyHUJXTKFGRHCQPM-FZADBTJQSA-N
XLogP1.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119385587
N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
CID 95761007
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 119600376
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 119479128
3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 95774740
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119390475
N-[2-(aminomethyl)cyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119605313
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid (CID 119360485) is (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCS(=O)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is HUJXTKFGRHCQPM-FZADBTJQSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-10(2)15(16(19)20)17-14(18)5-8-24(21)11-3-4-12-13(9-11)23-7-6-22-12/h3-4,9-10,15H,5-8H2,1-2H3,(H,17,18)(H,19,20)/t15-,24?/m0/s1.
What are the key properties of (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 355.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119360485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).