2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid

C11H19NO3S — CID 65458752

IUPAC2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid
SMILESCC(=O)NC(CCSCC1CCC1)C(=O)O
InChIInChI=1S/C11H19NO3S/c1-8(13)12-10(11(14)15)5-6-16-7-9-3-2-4-9/h9-10H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyYZYNYEUBUDHCCI-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.50
Rot. Bonds7

About 2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid

2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid (PubChem CID 65458752) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid
PubChem CID65458752
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid
SMILESCC(=O)NC(CCSCC1CCC1)C(=O)O
InChIInChI=1S/C11H19NO3S/c1-8(13)12-10(11(14)15)5-6-16-7-9-3-2-4-9/h9-10H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyYZYNYEUBUDHCCI-UHFFFAOYSA-N
XLogP1.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.50
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

(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
2-acetamido-4-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
CID 79552134
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
2-acetamido-4-(carboxymethylsulfanyl)butanoic acid
CID 19959632
2-acetamido-4-[(2E)-cyclooct-2-en-1-yl]sulfanylbutanoic acid
CID 114227965
2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid
CID 65161333
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170843089
CID 170843089
2-acetamido-3-(cyclobutylmethylsulfonyl)propanoic acid
CID 107768084
2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid
CID 79218939
2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid
CID 113326445
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid (CID 65458752) is 2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid is CC(=O)NC(CCSCC1CCC1)C(=O)O.
What is the InChIKey of 2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid?
The InChIKey is YZYNYEUBUDHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(13)12-10(11(14)15)5-6-16-7-9-3-2-4-9/h9-10H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid?
2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid has a molecular weight of 245.34 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 65458752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).