2-amino-3-(4-phenylbutylsulfanyl)propanoic acid

C13H19NO2S — CID 114333733

IUPAC2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
SMILESNC(CSCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO2S/c14-12(13(15)16)10-17-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16)
InChIKeyPRNXILUWVZNZKJ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.15
Rot. Bonds8

About 2-amino-3-(4-phenylbutylsulfanyl)propanoic acid

2-amino-3-(4-phenylbutylsulfanyl)propanoic acid (PubChem CID 114333733) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-amino-3-(4-phenylbutylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
PubChem CID114333733
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
SMILESNC(CSCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO2S/c14-12(13(15)16)10-17-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16)
InChIKeyPRNXILUWVZNZKJ-UHFFFAOYSA-N
XLogP2.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.15
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

2-amino-7-phenylheptanoic acid
CID 85132413
2-(4-phenylbutylsulfanyl)acetamide
CID 10799130
2-amino-3-(4-triphenylsilylbutylsulfanyl)propanoic acid
CID 91502795
(2R)-2-amino-3-(3-triphenylsilylpropylsulfanyl)propanoic acid
CID 25120940
(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 107773078
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
2-amino-3-[3-[methyl(diphenyl)silyl]propylsulfanyl]propanoic acid
CID 91484655
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
2-(4-phenylbutylsulfanyl)propanoic acid
CID 114332941
(2S)-2-amino-4-oxo-4-(5-phenylpentoxy)butanoic acid
CID 101180760
2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 14676649
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-phenylbutylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-phenylbutylsulfanyl)propanoic acid (CID 114333733) is 2-amino-3-(4-phenylbutylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-phenylbutylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-phenylbutylsulfanyl)propanoic acid is NC(CSCCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-phenylbutylsulfanyl)propanoic acid?
The InChIKey is PRNXILUWVZNZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c14-12(13(15)16)10-17-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16).
What are the key properties of 2-amino-3-(4-phenylbutylsulfanyl)propanoic acid?
2-amino-3-(4-phenylbutylsulfanyl)propanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-phenylbutylsulfanyl)propanoic acid is sourced from PubChem (CID 114333733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).