(2S)-2-benzamido-3-benzylsulfanylpropanoic acid

C17H17NO3S — CID 135070208

IUPAC(2S)-2-benzamido-3-benzylsulfanylpropanoic acid
SMILESO=C(N[C@H](CSCc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(14-9-5-2-6-10-14)18-15(17(20)21)12-22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyFSISZJWOZFXCOQ-OAHLLOKOSA-N
MW315.39 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-benzamido-3-benzylsulfanylpropanoic acid

(2S)-2-benzamido-3-benzylsulfanylpropanoic acid (PubChem CID 135070208) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2S)-2-benzamido-3-benzylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-benzylsulfanylpropanoic acid
PubChem CID135070208
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2S)-2-benzamido-3-benzylsulfanylpropanoic acid
SMILESO=C(N[C@H](CSCc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(14-9-5-2-6-10-14)18-15(17(20)21)12-22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyFSISZJWOZFXCOQ-OAHLLOKOSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-benzylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-benzamido-3-benzylsulfanylpropanoic acid (CID 135070208) is (2S)-2-benzamido-3-benzylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-benzylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-benzylsulfanylpropanoic acid is O=C(N[C@H](CSCc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-3-benzylsulfanylpropanoic acid?
The InChIKey is FSISZJWOZFXCOQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(14-9-5-2-6-10-14)18-15(17(20)21)12-22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/t15-/m1/s1.
What are the key properties of (2S)-2-benzamido-3-benzylsulfanylpropanoic acid?
(2S)-2-benzamido-3-benzylsulfanylpropanoic acid has a molecular weight of 315.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-benzylsulfanylpropanoic acid is sourced from PubChem (CID 135070208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).