benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C22H30N2O5 — CID 91300726

IUPACbenzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCC(=C[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H30N2O5/c1-15(20(26)28-14-16-8-6-5-7-9-16)12-18(13-17-10-11-23-19(17)25)24-21(27)29-22(2,3)4/h5-9,12,17-18H,10-11,13-14H2,1-4H3,(H,23,25)(H,24,27)/t17-,18+/m0/s1
InChIKeyLTEITSOKEFOJID-ZWKOTPCHSA-N
MW402.49 g/mol
LogP3.10
Rot. Bonds7

About benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 91300726) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Namebenzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID91300726
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namebenzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCC(=C[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H30N2O5/c1-15(20(26)28-14-16-8-6-5-7-9-16)12-18(13-17-10-11-23-19(17)25)24-21(27)29-22(2,3)4/h5-9,12,17-18H,10-11,13-14H2,1-4H3,(H,23,25)(H,24,27)/t17-,18+/m0/s1
InChIKeyLTEITSOKEFOJID-ZWKOTPCHSA-N
XLogP3.10
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

MG-132
CID 462382
Calpeptin
CID 73364
MG-115
CID 9868928
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478229
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11444522
benzyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11702208
ethyl (2E,4S)-4-[(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)butanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11786957
benzyl N-[(1S)-1-{[(1R)-2-(tert-butoxy)-1-cyanoethyl]carbamoyl}-3-methylbutyl]carbamate
CID 23648420
GC-373
CID 54752934
Benzyl ((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)pentan-2-yl)carbamate
CID 141697527
example 13 [WO2006061714]
CID 154699455
Benzyloxycarbonyl-leucyl-leucinal
CID 456427

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 91300726) is benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CC(=C[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is LTEITSOKEFOJID-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-15(20(26)28-14-16-8-6-5-7-9-16)12-18(13-17-10-11-23-19(17)25)24-21(27)29-22(2,3)4/h5-9,12,17-18H,10-11,13-14H2,1-4H3,(H,23,25)(H,24,27)/t17-,18+/m0/s1.
What are the key properties of benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 402.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 91300726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).