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

C17H23NO5S — CID 120615350

IUPAC(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCSc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C17H23NO5S/c1-2-3-4-13(17(20)21)18-16(19)7-10-24-12-5-6-14-15(11-12)23-9-8-22-14/h5-6,11,13H,2-4,7-10H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyDMRHNPDWCZWPFS-ZDUSSCGKSA-N
MW353.44 g/mol
LogP2.70
Rot. Bonds9

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

(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid (PubChem CID 120615350) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
PubChem CID120615350
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCSc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C17H23NO5S/c1-2-3-4-13(17(20)21)18-16(19)7-10-24-12-5-6-14-15(11-12)23-9-8-22-14/h5-6,11,13H,2-4,7-10H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyDMRHNPDWCZWPFS-ZDUSSCGKSA-N
XLogP2.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanamide
CID 115478922
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
CID 115480122
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119570732
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119642255
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid (CID 120615350) is (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCSc1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid?
The InChIKey is DMRHNPDWCZWPFS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-2-3-4-13(17(20)21)18-16(19)7-10-24-12-5-6-14-15(11-12)23-9-8-22-14/h5-6,11,13H,2-4,7-10H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid?
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid has a molecular weight of 353.44 g/mol, XLogP of 2.70, 9 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-ylsulfanyl)propanoylamino]hexanoic acid is sourced from PubChem (CID 120615350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).