2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid

C8H15NO3S — CID 103089381

IUPAC2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid
SMILESCSCCCC(C(=O)O)N(C)C=O
InChIInChI=1S/C8H15NO3S/c1-9(6-10)7(8(11)12)4-3-5-13-2/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyATHXNIJJAKOXGZ-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.67
Rot. Bonds7

About 2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid

2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid (PubChem CID 103089381) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid
PubChem CID103089381
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid
SMILESCSCCCC(C(=O)O)N(C)C=O
InChIInChI=1S/C8H15NO3S/c1-9(6-10)7(8(11)12)4-3-5-13-2/h6-7H,3-5H2,1-2H3,(H,11,12)
InChIKeyATHXNIJJAKOXGZ-UHFFFAOYSA-N
XLogP0.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[fluoro(formyl)amino]-4-methylsulfanylbutanoic acid
CID 171476155
2-[Fluoro(formyl)amino]-4-methylsulfanylbutanoic acid
CID 175534603
3-Formyl-5-methyl-1,3-thiazolidine-4-carboxylic acid
CID 23261616
2-[Carboxy(propyl)amino]-4-methylsulfanylbutanoic acid
CID 22144137
2-[Carboxy(3-methylsulfanylpropyl)amino]-4-methylpentanoic acid
CID 22144210
(2S)-2-[acetyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811787
(2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811816
(2S)-2-[hexanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811818
2-(N-methylacetamido)-4-(methylsulfanyl)butanoic acid
CID 23348689
(2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanoic acid
CID 57060367
2-[Carboxy(pentyl)amino]-4-propylsulfanylbutanoic acid
CID 87754627
4-Butylsulfanyl-2-[carboxy(pentyl)amino]butanoic acid
CID 87754710

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid?
The IUPAC name of 2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid (CID 103089381) is 2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid.
What is the SMILES notation for 2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid?
The canonical SMILES for 2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid is CSCCCC(C(=O)O)N(C)C=O.
What is the InChIKey of 2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid?
The InChIKey is ATHXNIJJAKOXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-9(6-10)7(8(11)12)4-3-5-13-2/h6-7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid?
2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(methyl)amino]-5-methylsulfanylpentanoic acid is sourced from PubChem (CID 103089381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).