methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate

C11H21NO3S — CID 22213606

IUPACmethyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)CC(C)C
InChIInChI=1S/C11H21NO3S/c1-8(2)7-10(13)12-9(5-6-16-4)11(14)15-3/h8-9H,5-7H2,1-4H3,(H,12,13)/t9-/m0/s1
InChIKeyMMJDXFLWZGLRLU-VIFPVBQESA-N
MW247.36 g/mol
LogP1.44
Rot. Bonds7

About methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate

methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate (PubChem CID 22213606) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate
PubChem CID22213606
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Namemethyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)CC(C)C
InChIInChI=1S/C11H21NO3S/c1-8(2)7-10(13)12-9(5-6-16-4)11(14)15-3/h8-9H,5-7H2,1-4H3,(H,12,13)/t9-/m0/s1
InChIKeyMMJDXFLWZGLRLU-VIFPVBQESA-N
XLogP1.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

L-Valine, N-L-methionyl-, radical ion(1-)
CID 23274411
methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
Valyl-Methionine
CID 6993039
CID 6993038
CID 6993038
methyl (2S)-2-formamido-4-(methylsulfanyl)butanoate
CID 49858229
Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
2-(2-Amino-acetylamino)-4-methylsulfanyl-butyric acid ethyl ester hydrochloride
CID 6603394
Val-Met
CID 292427
N-acetylmethioninate
CID 6991985
N-Formylmethionylvaline
CID 100136
S-methyl-N-acetyl-L-cysteine methylester
CID 13059384
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate (CID 22213606) is methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)CC(C)C.
What is the InChIKey of methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is MMJDXFLWZGLRLU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(2)7-10(13)12-9(5-6-16-4)11(14)15-3/h8-9H,5-7H2,1-4H3,(H,12,13)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate?
methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 247.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 22213606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).