(2S)-2-amino-4-phenylsulfanylbutanoic acid

C10H13NO2S — CID 21117208

IUPAC(2S)-2-amino-4-phenylsulfanylbutanoic acid
SMILESN[C@@H](CCSc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO2S/c11-9(10(12)13)6-7-14-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
InChIKeyCXRJWCGBHXIRIE-VIFPVBQESA-N
MW211.29 g/mol
LogP1.58
Rot. Bonds5

About (2S)-2-amino-4-phenylsulfanylbutanoic acid

(2S)-2-amino-4-phenylsulfanylbutanoic acid (PubChem CID 21117208) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (2S)-2-amino-4-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-phenylsulfanylbutanoic acid
PubChem CID21117208
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(2S)-2-amino-4-phenylsulfanylbutanoic acid
SMILESN[C@@H](CCSc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO2S/c11-9(10(12)13)6-7-14-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
InChIKeyCXRJWCGBHXIRIE-VIFPVBQESA-N
XLogP1.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-phenylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-phenylsulfanylbutanoic acid (CID 21117208) is (2S)-2-amino-4-phenylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-phenylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-phenylsulfanylbutanoic acid is N[C@@H](CCSc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-phenylsulfanylbutanoic acid?
The InChIKey is CXRJWCGBHXIRIE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO2S/c11-9(10(12)13)6-7-14-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-phenylsulfanylbutanoic acid?
(2S)-2-amino-4-phenylsulfanylbutanoic acid has a molecular weight of 211.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-phenylsulfanylbutanoic acid is sourced from PubChem (CID 21117208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).