methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate

C19H32N4O5S — CID 54275115

About methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate (PubChem CID 54275115) has the molecular formula C19H32N4O5S and a molecular weight of 428.56 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
• PubChem CID: 54275115
• Molecular Formula: C19H32N4O5S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.21
• IUPAC Name: methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
• SMILES: COC(=O)[C@@H](NC(=O)N(Cc1csc(C(C)C)n1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C19H32N4O5S/c1-11(2)14(16(24)27-8)21-17(25)23(22-18(26)28-19(5,6)7)9-13-10-29-15(20-13)12(3)4/h10-12,14H,9H2,1-8H3,(H,21,25)(H,22,26)/t14-/m0/s1
• InChIKey: RMWKJLARTHTLRM-AWEZNQCLSA-N
• XLogP: 3.42
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate (CID 54275115) is methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)N(Cc1csc(C(C)C)n1)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate?

The InChIKey is RMWKJLARTHTLRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H32N4O5S/c1-11(2)14(16(24)27-8)21-17(25)23(22-18(26)28-19(5,6)7)9-13-10-29-15(20-13)12(3)4/h10-12,14H,9H2,1-8H3,(H,21,25)(H,22,26)/t14-/m0/s1.

What are the key properties of methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate?

methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate has a molecular weight of 428.56 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate is sourced from PubChem (CID 54275115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).