(2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide

C11H22N2O2S2 — CID 91936933

IUPAC(2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide
SMILESCSCCCNC(=O)[C@H](CCSC)NC(C)=O
InChIInChI=1S/C11H22N2O2S2/c1-9(14)13-10(5-8-17-3)11(15)12-6-4-7-16-2/h10H,4-8H2,1-3H3,(H,12,15)(H,13,14)/t10-/m0/s1
InChIKeyQGBNWHBKVFAIJY-JTQLQIEISA-N
MW278.44 g/mol
LogP1.11
Rot. Bonds9

About (2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide

(2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide (PubChem CID 91936933) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide
PubChem CID91936933
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name(2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide
SMILESCSCCCNC(=O)[C@H](CCSC)NC(C)=O
InChIInChI=1S/C11H22N2O2S2/c1-9(14)13-10(5-8-17-3)11(15)12-6-4-7-16-2/h10H,4-8H2,1-3H3,(H,12,15)(H,13,14)/t10-/m0/s1
InChIKeyQGBNWHBKVFAIJY-JTQLQIEISA-N
XLogP1.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methionylmethionine
CID 104294
Methionylalanine
CID 14878381
N-Acetyl-DL-methioninamide
CID 536763
L-Methionyl-L-alanine
CID 7009581
(2S)-aminobutyryl-L-proline 3-methylthiopropylamide
CID 11666411
H-Met-met-OH
CID 6993082
Gly-L-Leu-L-Met-NH2
CID 7021411
(2S)-2-amino-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 7021818
H-Met-gly-gly-OH
CID 7019095
3,3'-thiobis[N-(sec-butyl)propanamide]
CID 2931410
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-methylsulfanylbutanamide
CID 11088924
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester
CID 484333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide?
The IUPAC name of (2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide (CID 91936933) is (2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide.
What is the SMILES notation for (2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide?
The canonical SMILES for (2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide is CSCCCNC(=O)[C@H](CCSC)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide?
The InChIKey is QGBNWHBKVFAIJY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-9(14)13-10(5-8-17-3)11(15)12-6-4-7-16-2/h10H,4-8H2,1-3H3,(H,12,15)(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide?
(2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide has a molecular weight of 278.44 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylsulfanyl-N-(3-methylsulfanylpropyl)butanamide is sourced from PubChem (CID 91936933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).