2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid

C16H24N2O4S — CID 108883764

IUPAC2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCCCOc1ccccc1C)C(=O)O
InChIInChI=1S/C16H24N2O4S/c1-12-6-3-4-7-14(12)22-10-5-9-17-16(21)18-13(15(19)20)8-11-23-2/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeySFDMZAXEUOQQIA-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.27
Rot. Bonds10

About 2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid

2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108883764) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108883764
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCCCOc1ccccc1C)C(=O)O
InChIInChI=1S/C16H24N2O4S/c1-12-6-3-4-7-14(12)22-10-5-9-17-16(21)18-13(15(19)20)8-11-23-2/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeySFDMZAXEUOQQIA-UHFFFAOYSA-N
XLogP2.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
2-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108881985
1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
CID 108883834
2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108879043
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 47307518
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
CID 107563152
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 108883764) is 2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCCCOc1ccccc1C)C(=O)O.
What is the InChIKey of 2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SFDMZAXEUOQQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12-6-3-4-7-14(12)22-10-5-9-17-16(21)18-13(15(19)20)8-11-23-2/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 340.44 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108883764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).