(2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide

C9H20N2O3S — CID 61163657

IUPAC(2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide
SMILESCC(C)[C@H](N)C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C9H20N2O3S/c1-7(2)8(10)9(12)11-5-4-6-15(3,13)14/h7-8H,4-6,10H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyZXYRTWACELAXTL-QMMMGPOBSA-N
MW236.34 g/mol
LogP-0.48
Rot. Bonds6

About (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide

(2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide (PubChem CID 61163657) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide
PubChem CID61163657
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide
SMILESCC(C)[C@H](N)C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C9H20N2O3S/c1-7(2)8(10)9(12)11-5-4-6-15(3,13)14/h7-8H,4-6,10H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyZXYRTWACELAXTL-QMMMGPOBSA-N
XLogP-0.48
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Alz-801
CID 25008296
(2s)-2-(Acetylamino)-N-Methyl-4-[(R)-Methylsulfinyl]butanamide
CID 44228992
(S)-N-((S)-1-amino-3-methyl-1-oxobutan-2-yl)-2-(2-mercaptoacetamido)-4-(methylthio)butanamide
CID 46882205
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride
CID 71457378
(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione
CID 163112287
2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide
CID 64123102
2-amino-4-methanesulfonyl-N,N-dimethylbutanamide hydrobromide
CID 42948602
(2s)-2-(Acetylamino)-N-Methyl-4-[(S)-Methylsulfinyl]butanamide
CID 24178118
Valyltaurine
CID 14332601
Leucyltaurine
CID 54245797
Isoleucyltaurine
CID 54443792
2,4-Dimethyl-2-(3-methylsulfonylpropylamino)pentanamide
CID 72128237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide (CID 61163657) is (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide is CC(C)[C@H](N)C(=O)NCCCS(C)(=O)=O.
What is the InChIKey of (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide?
The InChIKey is ZXYRTWACELAXTL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-7(2)8(10)9(12)11-5-4-6-15(3,13)14/h7-8H,4-6,10H2,1-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide?
(2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide has a molecular weight of 236.34 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-(3-methylsulfonylpropyl)butanamide is sourced from PubChem (CID 61163657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).