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

C9H16N2O4S — CID 15923255

IUPAC2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)NCC(=O)O
InChIInChI=1S/C9H16N2O4S/c1-6(12)11-7(3-4-16-2)9(15)10-5-8(13)14/h7H,3-5H2,1-2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyRMXADUNTSCXXNZ-ZETCQYMHSA-N
MW248.30 g/mol
LogP-0.56
Rot. Bonds7

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

2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 15923255) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid
PubChem CID15923255
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)NCC(=O)O
InChIInChI=1S/C9H16N2O4S/c1-6(12)11-7(3-4-16-2)9(15)10-5-8(13)14/h7H,3-5H2,1-2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyRMXADUNTSCXXNZ-ZETCQYMHSA-N
XLogP-0.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid (CID 15923255) is 2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid is CSCC[C@H](NC(C)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid?
The InChIKey is RMXADUNTSCXXNZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-6(12)11-7(3-4-16-2)9(15)10-5-8(13)14/h7H,3-5H2,1-2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of 2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid?
2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 248.30 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 15923255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).