(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid

C10H18N2O4S — CID 54177449

IUPAC(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/t6-,8-/m0/s1
InChIKeyOZKDOJHYOCOSLS-XPUUQOCRSA-N
MW262.33 g/mol
LogP-0.17
Rot. Bonds7

About (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 54177449) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid
PubChem CID54177449
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/t6-,8-/m0/s1
InChIKeyOZKDOJHYOCOSLS-XPUUQOCRSA-N
XLogP-0.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid (CID 54177449) is (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid is CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid?
The InChIKey is OZKDOJHYOCOSLS-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/t6-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 262.33 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 54177449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).