N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide

C9H18N2O2S — CID 107023481

IUPACN-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCCCC(N)=O
InChIInChI=1S/C9H18N2O2S/c1-6(2)8(14)9(13)11-5-3-4-7(10)12/h6,8,14H,3-5H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyXIQKXBWEUUHTKZ-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.32
Rot. Bonds6

About N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide

N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide (PubChem CID 107023481) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide
PubChem CID107023481
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCCCC(N)=O
InChIInChI=1S/C9H18N2O2S/c1-6(2)8(14)9(13)11-5-3-4-7(10)12/h6,8,14H,3-5H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyXIQKXBWEUUHTKZ-UHFFFAOYSA-N
XLogP0.32
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-pentyl-2-sulfanylbutanamide
CID 107020320
3-amino-N-(4-amino-4-oxobutyl)-3-hydroxyimino-2-methylpropanamide
CID 76926545
4-[(2,2-difluoroacetyl)amino]butanamide
CID 103515414
3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide
CID 106040675
N-(5-amino-5-oxopentyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 106240194
3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide
CID 107023632
N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide
CID 107019789
5-[(3-amino-3-hydroxyimino-2-methylpropanoyl)amino]pentanamide
CID 106240183
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
CID 107769156
2-amino-N-(5-amino-5-oxopentyl)-4-methylpentanamide
CID 106235612
4-amino-5-[(4-amino-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64890076

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide (CID 107023481) is N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)NCCCC(N)=O.
What is the InChIKey of N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide?
The InChIKey is XIQKXBWEUUHTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-6(2)8(14)9(13)11-5-3-4-7(10)12/h6,8,14H,3-5H2,1-2H3,(H2,10,12)(H,11,13).
What are the key properties of N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide?
N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide has a molecular weight of 218.32 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107023481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).