methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate

C11H21NO3S — CID 54150325

IUPACmethyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate
SMILESCCCC(=O)N(C)[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C11H21NO3S/c1-5-6-10(13)12(2)9(7-8-16-4)11(14)15-3/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyOHGQDJWJHRPKAX-VIFPVBQESA-N
MW247.36 g/mol
LogP1.54
Rot. Bonds7

About methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate (PubChem CID 54150325) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate
PubChem CID54150325
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Namemethyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate
SMILESCCCC(=O)N(C)[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C11H21NO3S/c1-5-6-10(13)12(2)9(7-8-16-4)11(14)15-3/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyOHGQDJWJHRPKAX-VIFPVBQESA-N
XLogP1.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
N-acetyl-L-methionine ethyl ester
CID 7018240
Methionine, N-acetyl-, methyl ester
CID 537216
N-dimethyl-l-methionine methyl ester
CID 91978444
L-Methionine, N-methyl-N-trifluoroacetyl-, methyl ester
CID 91694297
L-Methionine, N-trifluoroacetyl-N-propyl-, methyl ester
CID 91721323
L-Methionine, N-trifluoroacetyl-N-butyl-, methyl ester
CID 91721375
L-Methionine, N-trifluoroacetyl-N-pentyl-, methyl ester
CID 91728663
l-Methionine, N-pivaloyl-, methyl ester
CID 531537
Ethyl N-acetylmethioninate
CID 589301
Methyl (2R)-2-acetamido-4-(methylsulfanyl)butanoate
CID 13549119
Methyl 3-acetyl-2-ethyl-1,3-thiazolidine-2-carboxylate
CID 21782072

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate (CID 54150325) is methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate is CCCC(=O)N(C)[C@@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is OHGQDJWJHRPKAX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO3S/c1-5-6-10(13)12(2)9(7-8-16-4)11(14)15-3/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 247.36 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 54150325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).