2-amino-7-methylsulfanylheptanoic acid

C8H17NO2S — CID 22266650

IUPAC2-amino-7-methylsulfanylheptanoic acid
SMILESCSCCCCCC(N)C(=O)O
InChIInChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyUKDJCWUSWYBRDM-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.32
Rot. Bonds7

About 2-amino-7-methylsulfanylheptanoic acid

2-amino-7-methylsulfanylheptanoic acid (PubChem CID 22266650) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-amino-7-methylsulfanylheptanoic acid.

Molecular Properties

Compound Name2-amino-7-methylsulfanylheptanoic acid
PubChem CID22266650
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-amino-7-methylsulfanylheptanoic acid
SMILESCSCCCCCC(N)C(=O)O
InChIInChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyUKDJCWUSWYBRDM-UHFFFAOYSA-N
XLogP1.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-amino-7-methylsulfanylheptanoic acid?
The IUPAC name of 2-amino-7-methylsulfanylheptanoic acid (CID 22266650) is 2-amino-7-methylsulfanylheptanoic acid.
What is the SMILES notation for 2-amino-7-methylsulfanylheptanoic acid?
The canonical SMILES for 2-amino-7-methylsulfanylheptanoic acid is CSCCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-7-methylsulfanylheptanoic acid?
The InChIKey is UKDJCWUSWYBRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-7-methylsulfanylheptanoic acid?
2-amino-7-methylsulfanylheptanoic acid has a molecular weight of 191.30 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methylsulfanylheptanoic acid is sourced from PubChem (CID 22266650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).