4-amino-2-(3-methoxypropylsulfanyl)butanoic acid

C8H17NO3S — CID 64694231

IUPAC4-amino-2-(3-methoxypropylsulfanyl)butanoic acid
SMILESCOCCCSC(CCN)C(=O)O
InChIInChI=1S/C8H17NO3S/c1-12-5-2-6-13-7(3-4-9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyDDFRAYUWNYCOHU-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.56
Rot. Bonds8

About 4-amino-2-(3-methoxypropylsulfanyl)butanoic acid

4-amino-2-(3-methoxypropylsulfanyl)butanoic acid (PubChem CID 64694231) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 4-amino-2-(3-methoxypropylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(3-methoxypropylsulfanyl)butanoic acid
PubChem CID64694231
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name4-amino-2-(3-methoxypropylsulfanyl)butanoic acid
SMILESCOCCCSC(CCN)C(=O)O
InChIInChI=1S/C8H17NO3S/c1-12-5-2-6-13-7(3-4-9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyDDFRAYUWNYCOHU-UHFFFAOYSA-N
XLogP0.56
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-propylsulfanylbutanoic acid
CID 64695267
2-amino-5-methoxypentanoic acid
CID 18361135
2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
2-(2-aminoethyl)-5-(2-methoxyethoxy)pentanoic acid
CID 103416670
2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid
CID 103408956
2-dodecylsulfanylhexanoic acid
CID 89266983
2-(3-methoxypropylsulfanyl)-2-phenylacetic acid
CID 63857542
2-(3-triethoxysilylpropylsulfanyl)hexanoic acid
CID 88876856
4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate
CID 178056368
6-amino-2-[3-(2-methoxyethoxy)propyl]hexanoic acid
CID 103416672
ethyl 3-(3-methoxypropylsulfanyl)butanoate
CID 63856812
2-[(3-amino-2-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 114145147

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methoxypropylsulfanyl)butanoic acid?
The IUPAC name of 4-amino-2-(3-methoxypropylsulfanyl)butanoic acid (CID 64694231) is 4-amino-2-(3-methoxypropylsulfanyl)butanoic acid.
What is the SMILES notation for 4-amino-2-(3-methoxypropylsulfanyl)butanoic acid?
The canonical SMILES for 4-amino-2-(3-methoxypropylsulfanyl)butanoic acid is COCCCSC(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-(3-methoxypropylsulfanyl)butanoic acid?
The InChIKey is DDFRAYUWNYCOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-12-5-2-6-13-7(3-4-9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11).
What are the key properties of 4-amino-2-(3-methoxypropylsulfanyl)butanoic acid?
4-amino-2-(3-methoxypropylsulfanyl)butanoic acid has a molecular weight of 207.29 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methoxypropylsulfanyl)butanoic acid is sourced from PubChem (CID 64694231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).