2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C15H22N2O4S — CID 108879043

IUPAC2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCOc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C15H22N2O4S/c1-10-4-5-12(8-11(10)2)21-9-16-15(20)17-13(14(18)19)6-7-22-3/h4-5,8,13H,6-7,9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyUEVMCZTVGLFYDQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.15
Rot. Bonds8

About 2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108879043) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108879043
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCOc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C15H22N2O4S/c1-10-4-5-12(8-11(10)2)21-9-16-15(20)17-13(14(18)19)6-7-22-3/h4-5,8,13H,6-7,9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyUEVMCZTVGLFYDQ-UHFFFAOYSA-N
XLogP2.15
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
2-[3-(2-methylphenoxy)propylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108883764
N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7304186
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62104887
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 108879043) is 2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCOc1ccc(C)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is UEVMCZTVGLFYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-10-4-5-12(8-11(10)2)21-9-16-15(20)17-13(14(18)19)6-7-22-3/h4-5,8,13H,6-7,9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 326.42 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenoxy)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108879043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).