CID 170843089

C7H13CaNO3S — CID 170843089

IUPAC—
SMILESCSCCC(NC(C)=O)C(=O)O.[Ca]
InChIInChI=1S/C7H13NO3S.Ca/c1-5(9)8-6(7(10)11)3-4-12-2;/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);
InChIKeyZSIUQPNDYPYOCL-UHFFFAOYSA-N
MW231.33 g/mol
LogP-0.05
Rot. Bonds5

About CID 170843089

CID 170843089 (PubChem CID 170843089) has the molecular formula C7H13CaNO3S and a molecular weight of 231.33 g/mol.

Molecular Properties

Compound NameCID 170843089
PubChem CID170843089
Molecular FormulaC7H13CaNO3S
Molecular Weight231.33 g/mol
Exact Mass231.02
IUPAC Name—
SMILESCSCCC(NC(C)=O)C(=O)O.[Ca]
InChIInChI=1S/C7H13NO3S.Ca/c1-5(9)8-6(7(10)11)3-4-12-2;/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);
InChIKeyZSIUQPNDYPYOCL-UHFFFAOYSA-N
XLogP-0.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 87569304
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 5273301
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 154734792
zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
CID 24847734
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367

Frequently Asked Questions

What is the IUPAC name of CID 170843089?
The IUPAC name of CID 170843089 (CID 170843089) is not available.
What is the SMILES notation for CID 170843089?
The canonical SMILES for CID 170843089 is CSCCC(NC(C)=O)C(=O)O.[Ca].
What is the InChIKey of CID 170843089?
The InChIKey is ZSIUQPNDYPYOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S.Ca/c1-5(9)8-6(7(10)11)3-4-12-2;/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);.
What are the key properties of CID 170843089?
CID 170843089 has a molecular weight of 231.33 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170843089 is sourced from PubChem (CID 170843089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).