2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

C23H37NO7S2 — CID 66608230

IUPAC2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.NC(CSCC(=O)O)C(=O)O
InChIInChI=1S/C18H28O3S.C5H9NO4S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;6-3(5(9)10)1-11-2-4(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyHXXSELCTQPAQIC-UHFFFAOYSA-N
MW503.68 g/mol
LogP3.67
Rot. Bonds15

About 2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (PubChem CID 66608230) has the molecular formula C23H37NO7S2 and a molecular weight of 503.68 g/mol. Its IUPAC name is 2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
PubChem CID66608230
Molecular FormulaC23H37NO7S2
Molecular Weight503.68 g/mol
Exact Mass503.20
IUPAC Name2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.NC(CSCC(=O)O)C(=O)O
InChIInChI=1S/C18H28O3S.C5H9NO4S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;6-3(5(9)10)1-11-2-4(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyHXXSELCTQPAQIC-UHFFFAOYSA-N
XLogP3.67
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66586574
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67866226
(2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67575073
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
(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
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane
CID 173480293
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;piperidine
CID 22935367

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The IUPAC name of 2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (CID 66608230) is 2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.
What is the SMILES notation for 2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The canonical SMILES for 2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.NC(CSCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The InChIKey is HXXSELCTQPAQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S.C5H9NO4S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;6-3(5(9)10)1-11-2-4(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole has a molecular weight of 503.68 g/mol, XLogP of 3.67, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 66608230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).