2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C13H19NO3S — CID 144938311

IUPAC2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1=CCC(C)C=C1)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-9-3-5-10(6-4-9)12(15)14-11(13(16)17)7-8-18-2/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyTZDTZMABPLRZDN-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.83
Rot. Bonds6

About 2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 144938311) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID144938311
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1=CCC(C)C=C1)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-9-3-5-10(6-4-9)12(15)14-11(13(16)17)7-8-18-2/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyTZDTZMABPLRZDN-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 144938311) is 2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1=CCC(C)C=C1)C(=O)O.
What is the InChIKey of 2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is TZDTZMABPLRZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-3-5-10(6-4-9)12(15)14-11(13(16)17)7-8-18-2/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexa-1,5-diene-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 144938311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).