methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate

C18H28N4O5S — CID 168856109

About methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate

methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate (PubChem CID 168856109) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate
• PubChem CID: 168856109
• Molecular Formula: C18H28N4O5S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.18
• IUPAC Name: methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2nc(C)cs2)NC(=O)OC(C)(C)C)N1
• InChI: InChI=1S/C18H28N4O5S/c1-11-10-28-14(19-11)9-13(20-17(25)27-18(2,3)4)15(23)22-8-6-7-12(21-22)16(24)26-5/h10,12-13,21H,6-9H2,1-5H3,(H,20,25)/t12-,13-/m0/s1
• InChIKey: FJYYKGBAJVOAAN-STQMWFEESA-N
• XLogP: 1.56
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate?

The IUPAC name of methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate (CID 168856109) is methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate is COC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2nc(C)cs2)NC(=O)OC(C)(C)C)N1.

What is the InChIKey of methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate?

The InChIKey is FJYYKGBAJVOAAN-STQMWFEESA-N. The full InChI is InChI=1S/C18H28N4O5S/c1-11-10-28-14(19-11)9-13(20-17(25)27-18(2,3)4)15(23)22-8-6-7-12(21-22)16(24)26-5/h10,12-13,21H,6-9H2,1-5H3,(H,20,25)/t12-,13-/m0/s1.

What are the key properties of methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate?

methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 168856109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).