methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate

C19H35N3O5 — CID 138461684

About methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate (PubChem CID 138461684) has the molecular formula C19H35N3O5 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
• PubChem CID: 138461684
• Molecular Formula: C19H35N3O5
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.26
• IUPAC Name: methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H35N3O5/c1-12(20-17(25)27-19(5,6)7)14(15(23)21-18(2,3)4)22-11-9-10-13(22)16(24)26-8/h12-14H,9-11H2,1-8H3,(H,20,25)(H,21,23)/t12-,13-,14-/m0/s1
• InChIKey: BZQAYMQCOXKCDA-IHRRRGAJSA-N
• XLogP: 1.82
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate (CID 138461684) is methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?

The InChIKey is BZQAYMQCOXKCDA-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H35N3O5/c1-12(20-17(25)27-19(5,6)7)14(15(23)21-18(2,3)4)22-11-9-10-13(22)16(24)26-8/h12-14H,9-11H2,1-8H3,(H,20,25)(H,21,23)/t12-,13-,14-/m0/s1.

What are the key properties of methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 138461684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).