propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate

C10H17NO4S — CID 134990661

IUPACpropanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate
SMILESCCC(=O)OC(=O)[C@H](CCSC)NC(C)=O
InChIInChI=1S/C10H17NO4S/c1-4-9(13)15-10(14)8(5-6-16-3)11-7(2)12/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyBFGHLWOYGXIFLU-QMMMGPOBSA-N
MW247.32 g/mol
LogP0.72
Rot. Bonds6

About propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate

propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate (PubChem CID 134990661) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate
PubChem CID134990661
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namepropanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate
SMILESCCC(=O)OC(=O)[C@H](CCSC)NC(C)=O
InChIInChI=1S/C10H17NO4S/c1-4-9(13)15-10(14)8(5-6-16-3)11-7(2)12/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyBFGHLWOYGXIFLU-QMMMGPOBSA-N
XLogP0.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-L-methionine
CID 448580
N-Acetyl-DL-methionine
CID 6180
N-acetyl-D-methionine
CID 6991987
S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
N,S-Diacetyl-L-cysteine methyl ester
CID 88148
Zinc acetylmethionate
CID 24847734
methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
Cobalt acetylmethionate
CID 56641298
Magnesium acetylmethionate
CID 71587404
Manganese acetylmethionate
CID 71587405
Copper acetylmethionate
CID 87120525
methyl (2S)-2-formamido-4-(methylsulfanyl)butanoate
CID 49858229

Frequently Asked Questions

What is the IUPAC name of propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
The IUPAC name of propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate (CID 134990661) is propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate.
What is the SMILES notation for propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
The canonical SMILES for propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate is CCC(=O)OC(=O)[C@H](CCSC)NC(C)=O.
What is the InChIKey of propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
The InChIKey is BFGHLWOYGXIFLU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-4-9(13)15-10(14)8(5-6-16-3)11-7(2)12/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate has a molecular weight of 247.32 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl (2S)-2-acetamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 134990661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).