[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate

C18H28N4O4S — CID 7404081

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate
SMILESC[C@H](OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC(C)(C)C
InChIInChI=1S/C18H28N4O4S/c1-10(15(23)21-18(2,3)4)26-17(25)14-12(19)13(22-27-14)16(24)20-11-8-6-5-7-9-11/h10-11H,5-9,19H2,1-4H3,(H,20,24)(H,21,23)/t10-/m0/s1
InChIKeyFNOVVUGJFRISRG-JTQLQIEISA-N
MW396.51 g/mol
LogP2.25
Rot. Bonds5

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate (PubChem CID 7404081) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate
PubChem CID7404081
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate
SMILESC[C@H](OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC(C)(C)C
InChIInChI=1S/C18H28N4O4S/c1-10(15(23)21-18(2,3)4)26-17(25)14-12(19)13(22-27-14)16(24)20-11-8-6-5-7-9-11/h10-11H,5-9,19H2,1-4H3,(H,20,24)(H,21,23)/t10-/m0/s1
InChIKeyFNOVVUGJFRISRG-JTQLQIEISA-N
XLogP2.25
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate (CID 7404081) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate is C[C@H](OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate?
The InChIKey is FNOVVUGJFRISRG-JTQLQIEISA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-10(15(23)21-18(2,3)4)26-17(25)14-12(19)13(22-27-14)16(24)20-11-8-6-5-7-9-11/h10-11H,5-9,19H2,1-4H3,(H,20,24)(H,21,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 7404081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).