(2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid

C11H23NO2S — CID 87966221

IUPAC(2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid
SMILESCCCCSCC[C@@](N)(CCC)C(=O)O
InChIInChI=1S/C11H23NO2S/c1-3-5-8-15-9-7-11(12,6-4-2)10(13)14/h3-9,12H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyNWRHPKGSHXPLSI-NSHDSACASA-N
MW233.38 g/mol
LogP2.49
Rot. Bonds9

About (2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid

(2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid (PubChem CID 87966221) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid
PubChem CID87966221
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name(2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid
SMILESCCCCSCC[C@@](N)(CCC)C(=O)O
InChIInChI=1S/C11H23NO2S/c1-3-5-8-15-9-7-11(12,6-4-2)10(13)14/h3-9,12H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyNWRHPKGSHXPLSI-NSHDSACASA-N
XLogP2.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.49
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 (2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid?
The IUPAC name of (2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid (CID 87966221) is (2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid?
The canonical SMILES for (2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid is CCCCSCC[C@@](N)(CCC)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid?
The InChIKey is NWRHPKGSHXPLSI-NSHDSACASA-N. The full InChI is InChI=1S/C11H23NO2S/c1-3-5-8-15-9-7-11(12,6-4-2)10(13)14/h3-9,12H2,1-2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid?
(2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid has a molecular weight of 233.38 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-butylsulfanylethyl)pentanoic acid is sourced from PubChem (CID 87966221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).