(2S)-2-acetamido-3-ethylsulfanylpropanoic acid

C7H13NO3S — CID 70695244

IUPAC(2S)-2-acetamido-3-ethylsulfanylpropanoic acid
SMILESCCSC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-12-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1
InChIKeyBSVHABSINROVJJ-ZCFIWIBFSA-N
MW191.25 g/mol
LogP0.33
Rot. Bonds5

About (2S)-2-acetamido-3-ethylsulfanylpropanoic acid

(2S)-2-acetamido-3-ethylsulfanylpropanoic acid (PubChem CID 70695244) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is (2S)-2-acetamido-3-ethylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-ethylsulfanylpropanoic acid
PubChem CID70695244
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name(2S)-2-acetamido-3-ethylsulfanylpropanoic acid
SMILESCCSC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-3-12-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1
InChIKeyBSVHABSINROVJJ-ZCFIWIBFSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-ethylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-ethylsulfanylpropanoic acid (CID 70695244) is (2S)-2-acetamido-3-ethylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-ethylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-ethylsulfanylpropanoic acid is CCSC[C@@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-ethylsulfanylpropanoic acid?
The InChIKey is BSVHABSINROVJJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-3-12-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-ethylsulfanylpropanoic acid?
(2S)-2-acetamido-3-ethylsulfanylpropanoic acid has a molecular weight of 191.25 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-ethylsulfanylpropanoic acid is sourced from PubChem (CID 70695244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).