2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid

C13H23N3O2S — CID 114000936

IUPAC2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCSc1ncc[nH]1)(NC(C)C)C(=O)O
InChIInChI=1S/C13H23N3O2S/c1-4-13(11(17)18,16-10(2)3)6-5-9-19-12-14-7-8-15-12/h7-8,10,16H,4-6,9H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyVIMRMSCFMYFJNU-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.51
Rot. Bonds9

About 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid

2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid (PubChem CID 114000936) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
PubChem CID114000936
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCSc1ncc[nH]1)(NC(C)C)C(=O)O
InChIInChI=1S/C13H23N3O2S/c1-4-13(11(17)18,16-10(2)3)6-5-9-19-12-14-7-8-15-12/h7-8,10,16H,4-6,9H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyVIMRMSCFMYFJNU-UHFFFAOYSA-N
XLogP2.51
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-chloro-2-pyridinyl)sulfanyl]-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106807586
4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 107784596
5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106807286
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
CID 107781855
N-ethyl-5-(1H-imidazol-2-ylsulfanyl)pentan-2-amine
CID 107784010
2-ethyl-5-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807566
5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
CID 107778975
2-ethyl-2-(propan-2-ylamino)-5-(2-propan-2-ylimidazol-1-yl)pentanoic acid
CID 106806562
5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 107781641
methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate
CID 107781786
2-(3-bromopropylsulfanyl)-1H-imidazole
CID 107779117
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid (CID 114000936) is 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid is CCC(CCCSc1ncc[nH]1)(NC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is VIMRMSCFMYFJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-13(11(17)18,16-10(2)3)6-5-9-19-12-14-7-8-15-12/h7-8,10,16H,4-6,9H2,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 285.41 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 114000936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).