(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

C12H22N2O4S — CID 100920138

IUPAC(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O4S/c1-7(2)10(12(17)18)14-11(16)9(5-6-19-4)13-8(3)15/h7,9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyYIZRZSRKFXPDHL-UWVGGRQHSA-N
MW290.39 g/mol
LogP0.47
Rot. Bonds8

About (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 100920138) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID100920138
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O4S/c1-7(2)10(12(17)18)14-11(16)9(5-6-19-4)13-8(3)15/h7,9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyYIZRZSRKFXPDHL-UWVGGRQHSA-N
XLogP0.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

L-Methionylglycine
CID 6992930
Methionylmethionine
CID 104294
L-Valyl-L-valine
CID 107475
S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
Glycylmethionine, DL-
CID 96757
Methionylglycine
CID 259185
Leucylmethionine
CID 118276
Methionylalanine
CID 14878381
Isoleucylmethionine
CID 17863274
Methionyl-threonine
CID 18218230
L-Valine, N-L-methionyl-, radical ion(1-)
CID 23274411
Methionyl-alanyl-serine
CID 444641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (CID 100920138) is (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is CSCC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is YIZRZSRKFXPDHL-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-7(2)10(12(17)18)14-11(16)9(5-6-19-4)13-8(3)15/h7,9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 290.39 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 100920138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).