(2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

C29H52N2O7S3 — CID 67575073

IUPAC(2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CCSCC[C@H](N)C(=O)O.CSCCC(N)C(=O)O
InChIInChI=1S/C18H28O3S.C6H13NO2S.C5H11NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-2-10-4-3-5(7)6(8)9;1-9-3-2-4(6)5(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;5H,2-4,7H2,1H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)/t;5-;/m.0./s1
InChIKeyBYHJWOHFCAPSLV-NXAOXGSFSA-N
MW636.94 g/mol
LogP5.15
Rot. Bonds19

About (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

(2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (PubChem CID 67575073) has the molecular formula C29H52N2O7S3 and a molecular weight of 636.94 g/mol. Its IUPAC name is (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name(2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
PubChem CID67575073
Molecular FormulaC29H52N2O7S3
Molecular Weight636.94 g/mol
Exact Mass636.29
IUPAC Name(2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CCSCC[C@H](N)C(=O)O.CSCCC(N)C(=O)O
InChIInChI=1S/C18H28O3S.C6H13NO2S.C5H11NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-2-10-4-3-5(7)6(8)9;1-9-3-2-4(6)5(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;5H,2-4,7H2,1H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)/t;5-;/m.0./s1
InChIKeyBYHJWOHFCAPSLV-NXAOXGSFSA-N
XLogP5.15
TPSA162.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.94
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66586574
2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66608230
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67866226
5-[(2S)-2-[(R)-octylsulfinyl]propyl]-1,3-benzodioxole
CID 76972115
ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66735011
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride
CID 87207427
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
CID 69288438
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
CID 67858847
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;piperidine
CID 22935367
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
CID 67943301
(2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 70129115
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67281181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The IUPAC name of (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (CID 67575073) is (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.
What is the SMILES notation for (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The canonical SMILES for (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CCSCC[C@H](N)C(=O)O.CSCCC(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The InChIKey is BYHJWOHFCAPSLV-NXAOXGSFSA-N. The full InChI is InChI=1S/C18H28O3S.C6H13NO2S.C5H11NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-2-10-4-3-5(7)6(8)9;1-9-3-2-4(6)5(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;5H,2-4,7H2,1H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8)/t;5-;/m.0./s1.
What are the key properties of (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
(2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole has a molecular weight of 636.94 g/mol, XLogP of 5.15, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 67575073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).