2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide

C9H17N3O3S — CID 3128468

IUPAC2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide
SMILESCSCCC(NC(=O)CNC(C)=O)C(N)=O
InChIInChI=1S/C9H17N3O3S/c1-6(13)11-5-8(14)12-7(9(10)15)3-4-16-2/h7H,3-5H2,1-2H3,(H2,10,15)(H,11,13)(H,12,14)
InChIKeyBJKNYTDUQMLCQF-UHFFFAOYSA-N
MW247.32 g/mol
LogP-1.15
Rot. Bonds7

About 2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide

2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide (PubChem CID 3128468) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide
PubChem CID3128468
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide
SMILESCSCCC(NC(=O)CNC(C)=O)C(N)=O
InChIInChI=1S/C9H17N3O3S/c1-6(13)11-5-8(14)12-7(9(10)15)3-4-16-2/h7H,3-5H2,1-2H3,(H2,10,15)(H,11,13)(H,12,14)
InChIKeyBJKNYTDUQMLCQF-UHFFFAOYSA-N
XLogP-1.15
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

L-Methionylglycine
CID 6992930
Methionylglycine
CID 259185
Methionylalanine
CID 14878381
N-Acetyl-DL-methioninamide
CID 536763
L-Methionyl-L-alanine
CID 7009581
(2S)-aminobutyryl-L-proline 3-methylthiopropylamide
CID 11666411
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
Methyl 2-[2-acetamido-4-(methylsulfanyl)butanamido]acetate
CID 3128470
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-methylsulfanylbutanamide
CID 11088924

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide (CID 3128468) is 2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide is CSCCC(NC(=O)CNC(C)=O)C(N)=O.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide?
The InChIKey is BJKNYTDUQMLCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-6(13)11-5-8(14)12-7(9(10)15)3-4-16-2/h7H,3-5H2,1-2H3,(H2,10,15)(H,11,13)(H,12,14).
What are the key properties of 2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide?
2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide has a molecular weight of 247.32 g/mol, XLogP of -1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)amino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 3128468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).