[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C17H21N3O3S2 — CID 8579937

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)OCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C17H21N3O3S2/c1-11-3-5-12(6-4-11)15-19-13(10-25-15)9-23-16(21)14(7-8-24-2)20-17(18)22/h3-6,10,14H,7-9H2,1-2H3,(H3,18,20,22)/t14-/m1/s1
InChIKeyNIKKGRPCAJMYMH-CQSZACIVSA-N
MW379.51 g/mol
LogP2.95
Rot. Bonds8

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8579937) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8579937
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)OCc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C17H21N3O3S2/c1-11-3-5-12(6-4-11)15-19-13(10-25-15)9-23-16(21)14(7-8-24-2)20-17(18)22/h3-6,10,14H,7-9H2,1-2H3,(H3,18,20,22)/t14-/m1/s1
InChIKeyNIKKGRPCAJMYMH-CQSZACIVSA-N
XLogP2.95
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579873
(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647486
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-acetamidoacetate
CID 75412679
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
CID 7749255
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
CID 7197599
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-ethylthiadiazole-5-carboxylate
CID 8535499
methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 9089818
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 2105839
(2-phenyl-1,3-thiazol-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35972292
4-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]benzamide
CID 47364833

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8579937) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@@H](NC(N)=O)C(=O)OCc1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is NIKKGRPCAJMYMH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-11-3-5-12(6-4-11)15-19-13(10-25-15)9-23-16(21)14(7-8-24-2)20-17(18)22/h3-6,10,14H,7-9H2,1-2H3,(H3,18,20,22)/t14-/m1/s1.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 379.51 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8579937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).