2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid

C12H21N3O2S — CID 64710646

IUPAC2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1nccn1C)C(=O)O
InChIInChI=1S/C12H21N3O2S/c1-5-14-12(3,10(16)17)8-9(2)18-11-13-6-7-15(11)4/h6-7,9,14H,5,8H2,1-4H3,(H,16,17)
InChIKeyFIAQNQKFMGFZPB-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.74
Rot. Bonds7

About 2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid

2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid (PubChem CID 64710646) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid
PubChem CID64710646
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1nccn1C)C(=O)O
InChIInChI=1S/C12H21N3O2S/c1-5-14-12(3,10(16)17)8-9(2)18-11-13-6-7-15(11)4/h6-7,9,14H,5,8H2,1-4H3,(H,16,17)
InChIKeyFIAQNQKFMGFZPB-UHFFFAOYSA-N
XLogP1.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
CID 64709872
2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 64702709
methyl 2-(cyclopropylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoate
CID 64710648
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64709347
2-(ethylamino)-2-methyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pentanoic acid
CID 106925088
4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64711087
4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64709839
2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid
CID 64704900
2-(ethylamino)-2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoic acid
CID 63026829
2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid
CID 64705135
N-[(2R)-butan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 28699058
methyl 2-(ethylamino)-2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pentanoate
CID 64704572

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid (CID 64710646) is 2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid is CCNC(C)(CC(C)Sc1nccn1C)C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid?
The InChIKey is FIAQNQKFMGFZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-14-12(3,10(16)17)8-9(2)18-11-13-6-7-15(11)4/h6-7,9,14H,5,8H2,1-4H3,(H,16,17).
What are the key properties of 2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid?
2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid has a molecular weight of 271.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid is sourced from PubChem (CID 64710646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).