[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

C18H21N3O4S2 — CID 7679041

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 7679041) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
• PubChem CID: 7679041
• Molecular Formula: C18H21N3O4S2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.10
• IUPAC Name: [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
• SMILES: Cc1csc(SCc2ccccc2C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)n1
• InChI: InChI=1S/C18H21N3O4S2/c1-10(2)14(15(22)21-17(19)24)25-16(23)13-7-5-4-6-12(13)9-27-18-20-11(3)8-26-18/h4-8,10,14H,9H2,1-3H3,(H3,19,21,22,24)/t14-/m0/s1
• InChIKey: XVXGBJNXTIEMRW-AWEZNQCLSA-N
• XLogP: 3.12
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?

The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate (CID 7679041) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate.

What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?

The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is Cc1csc(SCc2ccccc2C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)n1.

What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?

The InChIKey is XVXGBJNXTIEMRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-10(2)14(15(22)21-17(19)24)25-16(23)13-7-5-4-6-12(13)9-27-18-20-11(3)8-26-18/h4-8,10,14H,9H2,1-3H3,(H3,19,21,22,24)/t14-/m0/s1.

What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate?

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 407.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7679041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).