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

C11H14ClNO3S — CID 93031277

IUPAC(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid
SMILESN[C@H](CSCCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H14ClNO3S/c12-8-3-1-2-4-10(8)16-5-6-17-7-9(13)11(14)15/h1-4,9H,5-7,13H2,(H,14,15)/t9-/m1/s1
InChIKeyGLSKEIRXBBLCJM-SECBINFHSA-N
MW275.76 g/mol
LogP1.86
Rot. Bonds7

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

(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid (PubChem CID 93031277) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid
PubChem CID93031277
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid
SMILESN[C@H](CSCCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C11H14ClNO3S/c12-8-3-1-2-4-10(8)16-5-6-17-7-9(13)11(14)15/h1-4,9H,5-7,13H2,(H,14,15)/t9-/m1/s1
InChIKeyGLSKEIRXBBLCJM-SECBINFHSA-N
XLogP1.86
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.86
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

1-[2-(2-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66218937
2-amino-3-(2-naphthalen-2-yloxyethylsulfanyl)propanoic acid
CID 43427140
2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
CID 54933483
2-[3-(2-chlorophenoxy)propyl]propanedioic acid
CID 174289413
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279
(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773489
(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 107773078
methyl 2-amino-3-(2-chlorophenoxy)propanoate
CID 86263203
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
4-[2-(2-chlorophenoxy)ethylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 113236041
2-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 54869980
3-(2-chlorophenoxy)propyl acetate
CID 59706608

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid (CID 93031277) is (2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid is N[C@H](CSCCOc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid?
The InChIKey is GLSKEIRXBBLCJM-SECBINFHSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c12-8-3-1-2-4-10(8)16-5-6-17-7-9(13)11(14)15/h1-4,9H,5-7,13H2,(H,14,15)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid?
(2S)-2-amino-3-[2-(2-chlorophenoxy)ethylsulfanyl]propanoic acid has a molecular weight of 275.76 g/mol, XLogP of 1.86, 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-(2-chlorophenoxy)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 93031277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).