ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate

C22H30N2O7 — CID 11281941

IUPACethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N1C(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O7/c1-5-30-20(27)17-11-12-18(25)24(17)19(26)16(23-21(28)31-22(2,3)4)14-29-13-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,23,28)/t16-,17-/m0/s1
InChIKeyLEGBBJSMTSUWLC-IRXDYDNUSA-N
MW434.49 g/mol
LogP2.18
Rot. Bonds8

About ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 11281941) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID11281941
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Nameethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)N1C(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O7/c1-5-30-20(27)17-11-12-18(25)24(17)19(26)16(23-21(28)31-22(2,3)4)14-29-13-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,23,28)/t16-,17-/m0/s1
InChIKeyLEGBBJSMTSUWLC-IRXDYDNUSA-N
XLogP2.18
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-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

Related Compounds

benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate
CID 101113355
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 18396335
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
tert-butyl N-[(2R)-1-[3-(hydroxymethyl)morpholin-4-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 67969437
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate (CID 11281941) is ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCC(=O)N1C(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is LEGBBJSMTSUWLC-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-5-30-20(27)17-11-12-18(25)24(17)19(26)16(23-21(28)31-22(2,3)4)14-29-13-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,23,28)/t16-,17-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11281941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).