ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate

C21H32N2O6 — CID 101381316

IUPACethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1[C@H](C(=O)OCC)[C@@H](C=C)O[C@H]1C=C
InChIInChI=1S/C21H32N2O6/c1-8-12-13(22-20(26)29-21(5,6)7)18(24)23-17-15(10-3)28-14(9-2)16(17)19(25)27-11-4/h8-10,13-17H,1-3,11-12H2,4-7H3,(H,22,26)(H,23,24)/t13-,14-,15+,16-,17-/m1/s1
InChIKeyVQFYDNJJLYUUPP-NQNKBUKLSA-N
MW408.50 g/mol
LogP2.26
Rot. Bonds9

About ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate

ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate (PubChem CID 101381316) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate
PubChem CID101381316
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Nameethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1[C@H](C(=O)OCC)[C@@H](C=C)O[C@H]1C=C
InChIInChI=1S/C21H32N2O6/c1-8-12-13(22-20(26)29-21(5,6)7)18(24)23-17-15(10-3)28-14(9-2)16(17)19(25)27-11-4/h8-10,13-17H,1-3,11-12H2,4-7H3,(H,22,26)(H,23,24)/t13-,14-,15+,16-,17-/m1/s1
InChIKeyVQFYDNJJLYUUPP-NQNKBUKLSA-N
XLogP2.26
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate with MolForge

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Related Compounds

Ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72829183
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354363
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354368
methyl (2S,3S,3aS,7aR)-4-[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-2-ethenyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
CID 101403537
methyl (1S,4R)-3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134886922
tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
CID 162414298
ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11391936
Boc-Ser(allyl)-Val-Leu-D-Gly(allyl)-OMe
CID 101056888
ethyl (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101736882
Boc-Ser(allyl)-Ala-Abu(vinyl)-OMe
CID 90165264
methyl (2S)-2-[[(2S,3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate
CID 143025046
ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate
CID 143025049

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate (CID 101381316) is ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate is C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1[C@H](C(=O)OCC)[C@@H](C=C)O[C@H]1C=C.
What is the InChIKey of ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate?
The InChIKey is VQFYDNJJLYUUPP-NQNKBUKLSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-8-12-13(22-20(26)29-21(5,6)7)18(24)23-17-15(10-3)28-14(9-2)16(17)19(25)27-11-4/h8-10,13-17H,1-3,11-12H2,4-7H3,(H,22,26)(H,23,24)/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate?
ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S,5S)-2,5-bis(ethenyl)-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]oxolane-3-carboxylate is sourced from PubChem (CID 101381316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).