2-amino-2-pentyl-3-sulfanyloctanoic acid

C13H27NO2S — CID 87725979

IUPAC2-amino-2-pentyl-3-sulfanyloctanoic acid
SMILESCCCCCC(S)C(N)(CCCCC)C(=O)O
InChIInChI=1S/C13H27NO2S/c1-3-5-7-9-11(17)13(14,12(15)16)10-8-6-4-2/h11,17H,3-10,14H2,1-2H3,(H,15,16)
InChIKeyMMWOISYGOOTZRC-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.23
Rot. Bonds10

About 2-amino-2-pentyl-3-sulfanyloctanoic acid

2-amino-2-pentyl-3-sulfanyloctanoic acid (PubChem CID 87725979) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-amino-2-pentyl-3-sulfanyloctanoic acid.

Molecular Properties

Compound Name2-amino-2-pentyl-3-sulfanyloctanoic acid
PubChem CID87725979
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name2-amino-2-pentyl-3-sulfanyloctanoic acid
SMILESCCCCCC(S)C(N)(CCCCC)C(=O)O
InChIInChI=1S/C13H27NO2S/c1-3-5-7-9-11(17)13(14,12(15)16)10-8-6-4-2/h11,17H,3-10,14H2,1-2H3,(H,15,16)
InChIKeyMMWOISYGOOTZRC-UHFFFAOYSA-N
XLogP3.23
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-pentyl-3-sulfanyloctanoic acid?
The IUPAC name of 2-amino-2-pentyl-3-sulfanyloctanoic acid (CID 87725979) is 2-amino-2-pentyl-3-sulfanyloctanoic acid.
What is the SMILES notation for 2-amino-2-pentyl-3-sulfanyloctanoic acid?
The canonical SMILES for 2-amino-2-pentyl-3-sulfanyloctanoic acid is CCCCCC(S)C(N)(CCCCC)C(=O)O.
What is the InChIKey of 2-amino-2-pentyl-3-sulfanyloctanoic acid?
The InChIKey is MMWOISYGOOTZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-3-5-7-9-11(17)13(14,12(15)16)10-8-6-4-2/h11,17H,3-10,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-pentyl-3-sulfanyloctanoic acid?
2-amino-2-pentyl-3-sulfanyloctanoic acid has a molecular weight of 261.43 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-pentyl-3-sulfanyloctanoic acid is sourced from PubChem (CID 87725979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).