(2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid

C13H27NO2S — CID 22858032

IUPAC(2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid
SMILESCCCCSCC[C@H](NCCC(C)C)C(=O)O
InChIInChI=1S/C13H27NO2S/c1-4-5-9-17-10-7-12(13(15)16)14-8-6-11(2)3/h11-12,14H,4-10H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyGMSUZOUYDDSOFQ-LBPRGKRZSA-N
MW261.43 g/mol
LogP3.00
Rot. Bonds11

About (2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid

(2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid (PubChem CID 22858032) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is (2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid
PubChem CID22858032
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name(2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid
SMILESCCCCSCC[C@H](NCCC(C)C)C(=O)O
InChIInChI=1S/C13H27NO2S/c1-4-5-9-17-10-7-12(13(15)16)14-8-6-11(2)3/h11-12,14H,4-10H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyGMSUZOUYDDSOFQ-LBPRGKRZSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.00
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)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid?
The IUPAC name of (2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid (CID 22858032) is (2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid.
What is the SMILES notation for (2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid?
The canonical SMILES for (2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid is CCCCSCC[C@H](NCCC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid?
The InChIKey is GMSUZOUYDDSOFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-5-9-17-10-7-12(13(15)16)14-8-6-11(2)3/h11-12,14H,4-10H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid?
(2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid has a molecular weight of 261.43 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-butylsulfanyl-2-(3-methylbutylamino)butanoic acid is sourced from PubChem (CID 22858032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).