(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid

C12H17NO3S — CID 93031279

IUPAC(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
SMILESCc1ccc(OCCSC[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C12H17NO3S/c1-9-2-4-10(5-3-9)16-6-7-17-8-11(13)12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyOGSOTWCKBOCTJX-LLVKDONJSA-N
MW255.34 g/mol
LogP1.52
Rot. Bonds7

About (2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid

(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid (PubChem CID 93031279) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
PubChem CID93031279
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
SMILESCc1ccc(OCCSC[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C12H17NO3S/c1-9-2-4-10(5-3-9)16-6-7-17-8-11(13)12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyOGSOTWCKBOCTJX-LLVKDONJSA-N
XLogP1.52
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.52
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
(2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid
CID 166106849
2-[2-(4-methylphenoxy)ethylsulfanyl]ethanamine
CID 28918398
5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
CID 117097925
(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid
CID 93031277
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
S-[2-(4-methylphenoxy)ethyl] ethanethioate
CID 118201210
ethyl 2-amino-4-(4-methylphenoxy)butanoate
CID 63041349
6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid
CID 117098039
2-[2-(4-methylphenoxy)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731594
N-(3-methylbutan-2-yl)-2-[2-(4-methylphenoxy)ethylsulfanyl]acetamide
CID 134016910
2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid (CID 93031279) is (2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid is Cc1ccc(OCCSC[C@@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid?
The InChIKey is OGSOTWCKBOCTJX-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9-2-4-10(5-3-9)16-6-7-17-8-11(13)12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid?
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 93031279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).