(2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide

C7H14N2O2S — CID 18606946

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide
SMILESCSCC[C@H](N)C(=O)NCC=O
InChIInChI=1S/C7H14N2O2S/c1-12-5-2-6(8)7(11)9-3-4-10/h4,6H,2-3,5,8H2,1H3,(H,9,11)/t6-/m0/s1
InChIKeyKJCJHWPCWAULAM-LURJTMIESA-N
MW190.27 g/mol
LogP-0.62
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide (PubChem CID 18606946) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide
PubChem CID18606946
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide
SMILESCSCC[C@H](N)C(=O)NCC=O
InChIInChI=1S/C7H14N2O2S/c1-12-5-2-6(8)7(11)9-3-4-10/h4,6H,2-3,5,8H2,1H3,(H,9,11)/t6-/m0/s1
InChIKeyKJCJHWPCWAULAM-LURJTMIESA-N
XLogP-0.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-DL-methioninamide
CID 536763
(S)-2-Acetamido-4-(methylthio)butanamide
CID 7004900
(2R)-N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 145980045
2-acetamido-N-ethyl-3-(methylsulfanyl)propanamide
CID 13048727
2-(Methylamino)-4-(methylsulfanyl)butanamide
CID 23563340
N-formyl-L-methionyl-L-alaninate
CID 1771172
N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]formamide
CID 657008
N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
CID 22868722
(2s)-2-(Acetylamino)-N-Methyl-4-[(R)-Methylsulfinyl]butanamide
CID 44228992
(2S)-2-formamido-4-methylsulfanylbutanamide
CID 56844223
Cyclo-methionylglycine
CID 194124
2-amino-N-methyl-4-(methylsulfanyl)butanamide
CID 10034922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide (CID 18606946) is (2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide is CSCC[C@H](N)C(=O)NCC=O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide?
The InChIKey is KJCJHWPCWAULAM-LURJTMIESA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-12-5-2-6(8)7(11)9-3-4-10/h4,6H,2-3,5,8H2,1H3,(H,9,11)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide has a molecular weight of 190.27 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(2-oxoethyl)butanamide is sourced from PubChem (CID 18606946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).