2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid

C13H23N3O2S — CID 64709872

IUPAC2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)Sc1nccn1C)C(=O)O
InChIInChI=1S/C13H23N3O2S/c1-9(2)15-13(4,11(17)18)8-10(3)19-12-14-6-7-16(12)5/h6-7,9-10,15H,8H2,1-5H3,(H,17,18)
InChIKeyFSSRWFDYVIMWHK-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.13
Rot. Bonds7

About 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid

2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 64709872) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID64709872
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CC(C)Sc1nccn1C)C(=O)O
InChIInChI=1S/C13H23N3O2S/c1-9(2)15-13(4,11(17)18)8-10(3)19-12-14-6-7-16(12)5/h6-7,9-10,15H,8H2,1-5H3,(H,17,18)
InChIKeyFSSRWFDYVIMWHK-UHFFFAOYSA-N
XLogP2.13
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid
CID 64710646
methyl 2-(cyclopropylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoate
CID 64710648
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
CID 64711047
4-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64709700
2-methyl-2-(propan-2-ylamino)-4-(2-propylimidazol-1-yl)pentanoic acid
CID 64707106
N-[2-(1-methylimidazol-2-yl)sulfanylpropyl]cyclohexanamine
CID 62578765
2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 107755844
2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propanamide
CID 63915925
4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 107771716
2,5-dimethyl-2-[(1-methylimidazol-2-yl)amino]hexanoic acid
CID 154787909
4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64708137
2-methyl-2-(propan-2-ylamino)-4-pyrazin-2-ylsulfanylpentanamide
CID 64704753

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid (CID 64709872) is 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CC(C)Sc1nccn1C)C(=O)O.
What is the InChIKey of 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is FSSRWFDYVIMWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)15-13(4,11(17)18)8-10(3)19-12-14-6-7-16(12)5/h6-7,9-10,15H,8H2,1-5H3,(H,17,18).
What are the key properties of 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid?
2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 285.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 64709872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).