2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid

C11H19N3O3S — CID 62255628

IUPAC2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid
SMILESCCNC(C)(CCCSc1nnc(C)o1)C(=O)O
InChIInChI=1S/C11H19N3O3S/c1-4-12-11(3,9(15)16)6-5-7-18-10-14-13-8(2)17-10/h12H,4-7H2,1-3H3,(H,15,16)
InChIKeyNYLHVQKCCXXUKU-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.70
Rot. Bonds8

About 2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid

2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid (PubChem CID 62255628) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid
PubChem CID62255628
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid
SMILESCCNC(C)(CCCSc1nnc(C)o1)C(=O)O
InChIInChI=1S/C11H19N3O3S/c1-4-12-11(3,9(15)16)6-5-7-18-10-14-13-8(2)17-10/h12H,4-7H2,1-3H3,(H,15,16)
InChIKeyNYLHVQKCCXXUKU-UHFFFAOYSA-N
XLogP1.70
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid
CID 106925390
2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)pentanamide
CID 62253671
2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanenitrile
CID 62255452
ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate
CID 62254728
ethyl 2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 62253673
ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate
CID 62255095
ethyl 2-amino-2-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 62255094
2-(ethylamino)-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883636
N'-hydroxy-2,2-dimethyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanimidamide
CID 106712726
6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexan-1-ol
CID 103867892
3,3-dimethyl-N-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]butan-1-amine
CID 62580275
methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoate
CID 106925308

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid (CID 62255628) is 2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid is CCNC(C)(CCCSc1nnc(C)o1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid?
The InChIKey is NYLHVQKCCXXUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-4-12-11(3,9(15)16)6-5-7-18-10-14-13-8(2)17-10/h12H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid?
2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid has a molecular weight of 273.36 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 62255628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).