tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate

C20H37N3O5 — CID 14010669

IUPACtert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O5/c1-19(2,3)27-17(25)15-11-9-13-23(15)16(24)14(21)10-7-8-12-22-18(26)28-20(4,5)6/h14-15H,7-13,21H2,1-6H3,(H,22,26)/t14-,15-/m0/s1
InChIKeyYFSVFURSNNCWBD-GJZGRUSLSA-N
MW399.53 g/mol
LogP2.34
Rot. Bonds7

About tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 14010669) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID14010669
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Nametert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O5/c1-19(2,3)27-17(25)15-11-9-13-23(15)16(24)14(21)10-7-8-12-22-18(26)28-20(4,5)6/h14-15H,7-13,21H2,1-6H3,(H,22,26)/t14-,15-/m0/s1
InChIKeyYFSVFURSNNCWBD-GJZGRUSLSA-N
XLogP2.34
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate (CID 14010669) is tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is YFSVFURSNNCWBD-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H37N3O5/c1-19(2,3)27-17(25)15-11-9-13-23(15)16(24)14(21)10-7-8-12-22-18(26)28-20(4,5)6/h14-15H,7-13,21H2,1-6H3,(H,22,26)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 14010669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).