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

C13H20N2O3S2 — CID 43352602

IUPAC2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
SMILESCCC(C)(C)NC(=O)CSc1nc(C)c(CC(=O)O)s1
InChIInChI=1S/C13H20N2O3S2/c1-5-13(3,4)15-10(16)7-19-12-14-8(2)9(20-12)6-11(17)18/h5-7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyNRTLYCSZJFMHRN-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.48
Rot. Bonds7

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

2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 43352602) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
PubChem CID43352602
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
SMILESCCC(C)(C)NC(=O)CSc1nc(C)c(CC(=O)O)s1
InChIInChI=1S/C13H20N2O3S2/c1-5-13(3,4)15-10(16)7-19-12-14-8(2)9(20-12)6-11(17)18/h5-7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyNRTLYCSZJFMHRN-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43110631
2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43169938
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-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 27987763
2-[4-methyl-2-(2-methylbutan-2-yl)-1,3-thiazol-5-yl]acetic acid
CID 82155435
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 61486339
methyl 2-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 43037980
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 46554866
2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid
CID 104804187
2-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352546
2-[4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
CID 28782193

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid (CID 43352602) is 2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid is CCC(C)(C)NC(=O)CSc1nc(C)c(CC(=O)O)s1.
What is the InChIKey of 2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is NRTLYCSZJFMHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-5-13(3,4)15-10(16)7-19-12-14-8(2)9(20-12)6-11(17)18/h5-7H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 316.45 g/mol, XLogP of 2.48, 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-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 43352602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).