2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid

C16H19NO3S — CID 60929137

IUPAC2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid
SMILESNC(CCSCCOc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C16H19NO3S/c17-15(16(18)19)7-9-21-10-8-20-14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11,15H,7-10,17H2,(H,18,19)
InChIKeyARBQMYQVIPNDFV-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.75
Rot. Bonds8

About 2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid

2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid (PubChem CID 60929137) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid
PubChem CID60929137
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid
SMILESNC(CCSCCOc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C16H19NO3S/c17-15(16(18)19)7-9-21-10-8-20-14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11,15H,7-10,17H2,(H,18,19)
InChIKeyARBQMYQVIPNDFV-UHFFFAOYSA-N
XLogP2.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-naphthalen-2-yloxyethylsulfanyl)propanoic acid
CID 43427140
2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid
CID 60929016
1-(2-naphthalen-2-yloxyethylsulfanyl)propan-2-amine
CID 66218956
methyl 2-amino-4-naphthalen-2-yloxybutanoate
CID 63041604
2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
CID 54933483
2-amino-5-quinolin-6-yloxypentanoic acid
CID 112519211
3-(2-naphthalen-2-yloxyethyl)pentane-2,4-dione
CID 10707168
(2S)-2-amino-3-[3-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid
CID 69316412
2-amino-4-(4-phenylphenoxy)butanoic acid
CID 63041328
2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598
(2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid
CID 68512994
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid (CID 60929137) is 2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid is NC(CCSCCOc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid?
The InChIKey is ARBQMYQVIPNDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c17-15(16(18)19)7-9-21-10-8-20-14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11,15H,7-10,17H2,(H,18,19).
What are the key properties of 2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid?
2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid has a molecular weight of 305.40 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid is sourced from PubChem (CID 60929137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).