2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid

C13H19NO2S — CID 116945100

IUPAC2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
SMILESCCSc1ccc(C(N)C(CC)C(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-3-11(13(15)16)12(14)9-5-7-10(8-6-9)17-4-2/h5-8,11-12H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyLACUXPOEPOVPMW-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.91
Rot. Bonds6

About 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid

2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid (PubChem CID 116945100) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
PubChem CID116945100
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
SMILESCCSc1ccc(C(N)C(CC)C(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-3-11(13(15)16)12(14)9-5-7-10(8-6-9)17-4-2/h5-8,11-12H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyLACUXPOEPOVPMW-UHFFFAOYSA-N
XLogP2.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate
CID 116946012
4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
CID 116938199
2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol
CID 116942412
amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
(4-ethylsulfanylphenyl)methanediamine
CID 116939199
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
2-[amino(2,3-dihydro-1H-inden-5-yl)methyl]butanoic acid
CID 116945049
1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944096
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 116933128
2-amino-2-(4-ethylsulfanylphenyl)ethanol
CID 77129802

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid?
The IUPAC name of 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid (CID 116945100) is 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid is CCSc1ccc(C(N)C(CC)C(=O)O)cc1.
What is the InChIKey of 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid?
The InChIKey is LACUXPOEPOVPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-11(13(15)16)12(14)9-5-7-10(8-6-9)17-4-2/h5-8,11-12H,3-4,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid?
2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid is sourced from PubChem (CID 116945100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).