2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid

C13H19NO2S — CID 79390894

IUPAC2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid
SMILESCC(NCCSc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-10(13(15)16)11(2)14-8-9-17-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyQLVROSGJNYDRTF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.48
Rot. Bonds7

About 2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid

2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid (PubChem CID 79390894) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid
PubChem CID79390894
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid
SMILESCC(NCCSc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-10(13(15)16)11(2)14-8-9-17-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyQLVROSGJNYDRTF-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.48
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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Related Compounds

methyl 2-(2-phenylsulfanylethylamino)propanoate
CID 20791940
2-methyl-3-(2-phenylethylamino)butanoic acid
CID 79391507
2-methyl-3-(2-phenoxyethylamino)butanoic acid
CID 79391971
(2S)-2-amino-N-(2-phenylsulfanylethyl)propanamide;hydrochloride
CID 119272241
(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
CID 79249697
(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
CID 104867871
(2R)-2-phenoxy-N-(2-phenylsulfanylethyl)propanamide
CID 31790666
N-(3-methylbutan-2-yl)-2-(2-phenylsulfanylethylamino)acetamide
CID 60698063
2,2-difluoro-N-(2-phenylsulfanylethyl)acetamide
CID 103603525
N-(ethylcarbamoyl)-2-(2-phenylsulfanylethylamino)propanamide
CID 60673400
(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 81409534
N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide
CID 54881093

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid?
The IUPAC name of 2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid (CID 79390894) is 2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid.
What is the SMILES notation for 2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid?
The canonical SMILES for 2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid is CC(NCCSc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid?
The InChIKey is QLVROSGJNYDRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(13(15)16)11(2)14-8-9-17-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid?
2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid is sourced from PubChem (CID 79390894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).