(2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid

C18H19NO3S — CID 164624781

IUPAC(2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid
SMILESO=C(CCSc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO3S/c20-17(11-12-23-15-9-5-2-6-10-15)19-16(18(21)22)13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyNCNDXLUQZFXQSE-INIZCTEOSA-N
MW329.42 g/mol
LogP2.98
Rot. Bonds8

About (2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid

(2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid (PubChem CID 164624781) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid
PubChem CID164624781
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid
SMILESO=C(CCSc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO3S/c20-17(11-12-23-15-9-5-2-6-10-15)19-16(18(21)22)13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyNCNDXLUQZFXQSE-INIZCTEOSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid (CID 164624781) is (2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid is O=C(CCSc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid?
The InChIKey is NCNDXLUQZFXQSE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-17(11-12-23-15-9-5-2-6-10-15)19-16(18(21)22)13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid?
(2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid has a molecular weight of 329.42 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(3-phenylsulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 164624781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).