2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid

C21H34N2O7 — CID 142605936

IUPAC2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid
SMILESCO[C@@H]1[C@H](OC(=O)NCCNCC(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C21H34N2O7/c1-13(2)5-6-15-20(3,30-15)18-17(27-4)14(7-8-21(18)12-28-21)29-19(26)23-10-9-22-11-16(24)25/h5,14-15,17-18,22H,6-12H2,1-4H3,(H,23,26)(H,24,25)/t14-,15-,17-,18-,20+,21+/m1/s1
InChIKeyCKCJKVIQBWZQRX-JNBORBBOSA-N
MW426.51 g/mol
LogP1.46
Rot. Bonds10

About 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid

2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid (PubChem CID 142605936) has the molecular formula C21H34N2O7 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid
PubChem CID142605936
Molecular FormulaC21H34N2O7
Molecular Weight426.51 g/mol
Exact Mass426.24
IUPAC Name2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid
SMILESCO[C@@H]1[C@H](OC(=O)NCCNCC(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C21H34N2O7/c1-13(2)5-6-15-20(3,30-15)18-17(27-4)14(7-8-21(18)12-28-21)29-19(26)23-10-9-22-11-16(24)25/h5,14-15,17-18,22H,6-12H2,1-4H3,(H,23,26)(H,24,25)/t14-,15-,17-,18-,20+,21+/m1/s1
InChIKeyCKCJKVIQBWZQRX-JNBORBBOSA-N
XLogP1.46
TPSA121.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate
CID 88870406
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate
CID 20872960
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 6517043
[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 126539445
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-oxopropylamino)acetate
CID 23547015
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(pentylamino)acetate
CID 23547027
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-piperidin-1-ylcarbamate
CID 14988889
[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate
CID 148967407
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 76815730
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-methylprop-2-enylamino)acetate
CID 10135208
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate
CID 89175860

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid?
The IUPAC name of 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid (CID 142605936) is 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid is CO[C@@H]1[C@H](OC(=O)NCCNCC(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid?
The InChIKey is CKCJKVIQBWZQRX-JNBORBBOSA-N. The full InChI is InChI=1S/C21H34N2O7/c1-13(2)5-6-15-20(3,30-15)18-17(27-4)14(7-8-21(18)12-28-21)29-19(26)23-10-9-22-11-16(24)25/h5,14-15,17-18,22H,6-12H2,1-4H3,(H,23,26)(H,24,25)/t14-,15-,17-,18-,20+,21+/m1/s1.
What are the key properties of 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid?
2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid has a molecular weight of 426.51 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid is sourced from PubChem (CID 142605936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).