3-amino-N-(2-methylsulfanylethyl)butanamide

C7H16N2OS — CID 63957777

IUPAC3-amino-N-(2-methylsulfanylethyl)butanamide
SMILESCSCCNC(=O)CC(C)N
InChIInChI=1S/C7H16N2OS/c1-6(8)5-7(10)9-3-4-11-2/h6H,3-5,8H2,1-2H3,(H,9,10)
InChIKeyNBGVHVKQMDMMPB-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.20
Rot. Bonds5

About 3-amino-N-(2-methylsulfanylethyl)butanamide

3-amino-N-(2-methylsulfanylethyl)butanamide (PubChem CID 63957777) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-amino-N-(2-methylsulfanylethyl)butanamide.

Molecular Properties

Compound Name3-amino-N-(2-methylsulfanylethyl)butanamide
PubChem CID63957777
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name3-amino-N-(2-methylsulfanylethyl)butanamide
SMILESCSCCNC(=O)CC(C)N
InChIInChI=1S/C7H16N2OS/c1-6(8)5-7(10)9-3-4-11-2/h6H,3-5,8H2,1-2H3,(H,9,10)
InChIKeyNBGVHVKQMDMMPB-UHFFFAOYSA-N
XLogP0.20
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide
CID 119691377
3-amino-N-(2-ethylsulfonylethyl)butanamide
CID 103810382
3-amino-N-(2-methylsulfanylethyl)-3-sulfanylidenepropanamide
CID 63958907
(2S)-2-amino-3-methyl-N-(2-methylsulfanylethyl)pentanamide
CID 63958849
3-amino-N-(5-hydroxy-4-methylpentyl)butanamide
CID 106161336
3-amino-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102905862
3-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]butanamide
CID 115738068
3-amino-N-(3-cyclopropylpropyl)butanamide
CID 115740565
methyl 2-(3-aminobutanoylamino)acetate
CID 60914832
2-methyl-3-(methylamino)-N-(2-methylsulfanylethyl)propanamide
CID 79202458
2-amino-3-(3-aminobutanoylamino)propanoic acid
CID 123589303

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-methylsulfanylethyl)butanamide?
The IUPAC name of 3-amino-N-(2-methylsulfanylethyl)butanamide (CID 63957777) is 3-amino-N-(2-methylsulfanylethyl)butanamide.
What is the SMILES notation for 3-amino-N-(2-methylsulfanylethyl)butanamide?
The canonical SMILES for 3-amino-N-(2-methylsulfanylethyl)butanamide is CSCCNC(=O)CC(C)N.
What is the InChIKey of 3-amino-N-(2-methylsulfanylethyl)butanamide?
The InChIKey is NBGVHVKQMDMMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-6(8)5-7(10)9-3-4-11-2/h6H,3-5,8H2,1-2H3,(H,9,10).
What are the key properties of 3-amino-N-(2-methylsulfanylethyl)butanamide?
3-amino-N-(2-methylsulfanylethyl)butanamide has a molecular weight of 176.28 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-methylsulfanylethyl)butanamide is sourced from PubChem (CID 63957777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).