2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid

C13H19NO2S — CID 115005516

IUPAC2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid
SMILESCCSc1ccc(CCCC(N)C(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-2-17-11-8-6-10(7-9-11)4-3-5-12(14)13(15)16/h6-9,12H,2-5,14H2,1H3,(H,15,16)
InChIKeyDZDNDPPHBVOUKT-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.53
Rot. Bonds7

About 2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid

2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid (PubChem CID 115005516) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid.

Molecular Properties

Compound Name2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid
PubChem CID115005516
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid
SMILESCCSc1ccc(CCCC(N)C(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-2-17-11-8-6-10(7-9-11)4-3-5-12(14)13(15)16/h6-9,12H,2-5,14H2,1H3,(H,15,16)
InChIKeyDZDNDPPHBVOUKT-UHFFFAOYSA-N
XLogP2.53
TPSA63.32 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 ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
2-amino-5-(4-bromophenyl)pentanoic acid
CID 83664406
2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid
CID 115240702
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069
2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
CID 117034707
2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 141061743
2-amino-7-phenylheptanoic acid
CID 85132413
2-amino-4-(4-butan-2-ylphenyl)butanoic acid
CID 112511842
2-amino-3-[4-(4-hydroxy-5-oxohexyl)phenyl]propanoic acid
CID 166744676
2-amino-5-(3,4-dimethoxyphenyl)pentanoic acid
CID 115005508
4-(4-ethylsulfanylphenyl)butan-2-one
CID 96657765
2-amino-6-phenylsulfanylhexanoic acid
CID 3724865

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid?
The IUPAC name of 2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid (CID 115005516) is 2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid.
What is the SMILES notation for 2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid?
The canonical SMILES for 2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid is CCSc1ccc(CCCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid?
The InChIKey is DZDNDPPHBVOUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-17-11-8-6-10(7-9-11)4-3-5-12(14)13(15)16/h6-9,12H,2-5,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid?
2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid is sourced from PubChem (CID 115005516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).