2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid

C13H20N2O3S2 — CID 43169938

IUPAC2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCC(=O)NC(C)C(C)C)sc1CC(=O)O
InChIInChI=1S/C13H20N2O3S2/c1-7(2)8(3)14-11(16)6-19-13-15-9(4)10(20-13)5-12(17)18/h7-8H,5-6H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyOISGODRTVKBUOT-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.33
Rot. Bonds7

About 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 43169938) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
PubChem CID43169938
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCC(=O)NC(C)C(C)C)sc1CC(=O)O
InChIInChI=1S/C13H20N2O3S2/c1-7(2)8(3)14-11(16)6-19-13-15-9(4)10(20-13)5-12(17)18/h7-8H,5-6H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyOISGODRTVKBUOT-UHFFFAOYSA-N
XLogP2.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid with MolForge

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Related Compounds

2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43352602
2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43110631
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 79629848
2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid
CID 104804187
2-[2-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46527887
2-[4-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
CID 43169922
2-[2-(3-imidazol-1-ylpropylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 61494530
methyl 2-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 43037980
2-[4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
CID 28782193
2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43144077
2-[2-(3-cyclopentyl-2-hydroxypropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 103156219

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid (CID 43169938) is 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCC(=O)NC(C)C(C)C)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is OISGODRTVKBUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-7(2)8(3)14-11(16)6-19-13-15-9(4)10(20-13)5-12(17)18/h7-8H,5-6H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 316.45 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 43169938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).