2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid

C11H18N2O2S2 — CID 64702709

IUPAC2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
SMILESCCNC(C)(CC(C)Sc1nccs1)C(=O)O
InChIInChI=1S/C11H18N2O2S2/c1-4-13-11(3,9(14)15)7-8(2)17-10-12-5-6-16-10/h5-6,8,13H,4,7H2,1-3H3,(H,14,15)
InChIKeyDNPAKYWNDYTZOO-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.47
Rot. Bonds7

About 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid

2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid (PubChem CID 64702709) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
PubChem CID64702709
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
SMILESCCNC(C)(CC(C)Sc1nccs1)C(=O)O
InChIInChI=1S/C11H18N2O2S2/c1-4-13-11(3,9(14)15)7-8(2)17-10-12-5-6-16-10/h5-6,8,13H,4,7H2,1-3H3,(H,14,15)
InChIKeyDNPAKYWNDYTZOO-UHFFFAOYSA-N
XLogP2.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)pentanoate
CID 64703303
2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile
CID 64709604
2-(ethylamino)-2-methyl-4-(1-methylimidazol-2-yl)sulfanylpentanoic acid
CID 64710646
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
4-(1,3-thiazol-2-ylsulfanyl)pentanehydrazide
CID 63581257
2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
CID 64709549
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
2-(ethylamino)-2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanamide
CID 64710518
2-methyl-2-[2-(1,3-thiazol-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 114131819

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid (CID 64702709) is 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid is CCNC(C)(CC(C)Sc1nccs1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
The InChIKey is DNPAKYWNDYTZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-4-13-11(3,9(14)15)7-8(2)17-10-12-5-6-16-10/h5-6,8,13H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanoic acid has a molecular weight of 274.41 g/mol, XLogP of 2.47, 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-(1,3-thiazol-2-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 64702709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).