benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate

C20H26N2O6 — CID 12042986

IUPACbenzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O6/c1-13(21-19(26)28-20(2,3)4)17(24)22-15(10-11-16(22)23)18(25)27-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,21,26)/t13-,15-/m0/s1
InChIKeyIKQKOYZSMWQIQV-ZFWWWQNUSA-N
MW390.44 g/mol
LogP2.16
Rot. Bonds5

About benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 12042986) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID12042986
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namebenzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O6/c1-13(21-19(26)28-20(2,3)4)17(24)22-15(10-11-16(22)23)18(25)27-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,21,26)/t13-,15-/m0/s1
InChIKeyIKQKOYZSMWQIQV-ZFWWWQNUSA-N
XLogP2.16
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate (CID 12042986) is benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IKQKOYZSMWQIQV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-13(21-19(26)28-20(2,3)4)17(24)22-15(10-11-16(22)23)18(25)27-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,21,26)/t13-,15-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 12042986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).