ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate

C22H38N2O6 — CID 10646105

IUPACethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C22H38N2O6/c1-9-15(10-2)29-17-12-16(20(26)28-11-3)13(4)18(19(17)23-14(5)25)24-21(27)30-22(6,7)8/h12-13,15,17-19H,9-11H2,1-8H3,(H,23,25)(H,24,27)/t13-,17-,18+,19+/m1/s1
InChIKeyCLUPXRYWAJIRKW-BPQTVZERSA-N
MW426.55 g/mol
LogP3.10
Rot. Bonds8

About ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 10646105) has the molecular formula C22H38N2O6 and a molecular weight of 426.55 g/mol. Its IUPAC name is ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID10646105
Molecular FormulaC22H38N2O6
Molecular Weight426.55 g/mol
Exact Mass426.27
IUPAC Nameethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C22H38N2O6/c1-9-15(10-2)29-17-12-16(20(26)28-11-3)13(4)18(19(17)23-14(5)25)24-21(27)30-22(6,7)8/h12-13,15,17-19H,9-11H2,1-8H3,(H,23,25)(H,24,27)/t13-,17-,18+,19+/m1/s1
InChIKeyCLUPXRYWAJIRKW-BPQTVZERSA-N
XLogP3.10
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 10646105) is ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C.
What is the InChIKey of ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is CLUPXRYWAJIRKW-BPQTVZERSA-N. The full InChI is InChI=1S/C22H38N2O6/c1-9-15(10-2)29-17-12-16(20(26)28-11-3)13(4)18(19(17)23-14(5)25)24-21(27)30-22(6,7)8/h12-13,15,17-19H,9-11H2,1-8H3,(H,23,25)(H,24,27)/t13-,17-,18+,19+/m1/s1.
What are the key properties of ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 426.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 10646105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).