(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid

C14H19NO3S — CID 61136612

IUPAC(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)CCSc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10(2)13(14(17)18)15-12(16)8-9-19-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeyLWWCHOPEIQVCNZ-ZDUSSCGKSA-N
MW281.38 g/mol
LogP2.39
Rot. Bonds7

About (2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid

(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid (PubChem CID 61136612) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid
PubChem CID61136612
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)CCSc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10(2)13(14(17)18)15-12(16)8-9-19-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeyLWWCHOPEIQVCNZ-ZDUSSCGKSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid (CID 61136612) is (2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid is CC(C)[C@H](NC(=O)CCSc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid?
The InChIKey is LWWCHOPEIQVCNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(2)13(14(17)18)15-12(16)8-9-19-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid?
(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid is sourced from PubChem (CID 61136612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).