3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C17H34N2O8S — CID 89435086

IUPAC3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCC(=O)O)OC
InChIInChI=1S/C17H34N2O8S/c1-23-11-14(24-2)12-28-13-15(18)17(22)19-4-6-26-8-10-27-9-7-25-5-3-16(20)21/h14-15H,3-13,18H2,1-2H3,(H,19,22)(H,20,21)/t14-,15+/m1/s1
InChIKeyIIKJBCLKHWOLCO-CABCVRRESA-N
MW426.53 g/mol
LogP-0.65
Rot. Bonds20

About 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 89435086) has the molecular formula C17H34N2O8S and a molecular weight of 426.53 g/mol. Its IUPAC name is 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID89435086
Molecular FormulaC17H34N2O8S
Molecular Weight426.53 g/mol
Exact Mass426.20
IUPAC Name3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCC(=O)O)OC
InChIInChI=1S/C17H34N2O8S/c1-23-11-14(24-2)12-28-13-15(18)17(22)19-4-6-26-8-10-27-9-7-25-5-3-16(20)21/h14-15H,3-13,18H2,1-2H3,(H,19,22)(H,20,21)/t14-,15+/m1/s1
InChIKeyIIKJBCLKHWOLCO-CABCVRRESA-N
XLogP-0.65
TPSA138.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 89435086) is 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is COC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCC(=O)O)OC.
What is the InChIKey of 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is IIKJBCLKHWOLCO-CABCVRRESA-N. The full InChI is InChI=1S/C17H34N2O8S/c1-23-11-14(24-2)12-28-13-15(18)17(22)19-4-6-26-8-10-27-9-7-25-5-3-16(20)21/h14-15H,3-13,18H2,1-2H3,(H,19,22)(H,20,21)/t14-,15+/m1/s1.
What are the key properties of 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 426.53 g/mol, XLogP of -0.65, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 89435086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).