benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate

C23H34N2O7 — CID 58815013

IUPACbenzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H34N2O7/c1-22(2,3)18(24-21(30)32-23(4,5)6)19(28)25-12-15(26)17(27)16(25)20(29)31-13-14-10-8-7-9-11-14/h7-11,15-18,26-27H,12-13H2,1-6H3,(H,24,30)/t15-,16-,17-,18+/m0/s1
InChIKeyQTTGFSJEAGCCBE-XLAORIBOSA-N
MW450.53 g/mol
LogP1.60
Rot. Bonds5

About benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate

benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate (PubChem CID 58815013) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
PubChem CID58815013
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Namebenzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H34N2O7/c1-22(2,3)18(24-21(30)32-23(4,5)6)19(28)25-12-15(26)17(27)16(25)20(29)31-13-14-10-8-7-9-11-14/h7-11,15-18,26-27H,12-13H2,1-6H3,(H,24,30)/t15-,16-,17-,18+/m0/s1
InChIKeyQTTGFSJEAGCCBE-XLAORIBOSA-N
XLogP1.60
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate (CID 58815013) is benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate?
The InChIKey is QTTGFSJEAGCCBE-XLAORIBOSA-N. The full InChI is InChI=1S/C23H34N2O7/c1-22(2,3)18(24-21(30)32-23(4,5)6)19(28)25-12-15(26)17(27)16(25)20(29)31-13-14-10-8-7-9-11-14/h7-11,15-18,26-27H,12-13H2,1-6H3,(H,24,30)/t15-,16-,17-,18+/m0/s1.
What are the key properties of benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate?
benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate has a molecular weight of 450.53 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58815013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).