1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate

C28H47NO8 — CID 158711138

IUPAC1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate
SMILESCCOC(=O)[C@@H](CC(=O)OC)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)[C@@H](N)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1
InChIInChI=1S/C16H26O5.C12H21NO3/c1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11;1-7-5-9(11(13)12(14)15-2)6-10(16-7)8-3-4-8/h10-14H,4-9H2,1-3H3;7-11H,3-6,13H2,1-2H3/t10-,12+,13+,14+;7-,9+,10+,11+/m11/s1
InChIKeyIISQIWTVMVDYLX-XJYYWTBDSA-N
MW525.68 g/mol
LogP3.40
Rot. Bonds9

About 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate

1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate (PubChem CID 158711138) has the molecular formula C28H47NO8 and a molecular weight of 525.68 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate
PubChem CID158711138
Molecular FormulaC28H47NO8
Molecular Weight525.68 g/mol
Exact Mass525.33
IUPAC Name1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate
SMILESCCOC(=O)[C@@H](CC(=O)OC)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)[C@@H](N)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1
InChIInChI=1S/C16H26O5.C12H21NO3/c1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11;1-7-5-9(11(13)12(14)15-2)6-10(16-7)8-3-4-8/h10-14H,4-9H2,1-3H3;7-11H,3-6,13H2,1-2H3/t10-,12+,13+,14+;7-,9+,10+,11+/m11/s1
InChIKeyIISQIWTVMVDYLX-XJYYWTBDSA-N
XLogP3.40
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate (CID 158711138) is 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate is CCOC(=O)[C@@H](CC(=O)OC)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.COC(=O)[C@@H](N)[C@H]1C[C@@H](C)O[C@H](C2CC2)C1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate?
The InChIKey is IISQIWTVMVDYLX-XJYYWTBDSA-N. The full InChI is InChI=1S/C16H26O5.C12H21NO3/c1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11;1-7-5-9(11(13)12(14)15-2)6-10(16-7)8-3-4-8/h10-14H,4-9H2,1-3H3;7-11H,3-6,13H2,1-2H3/t10-,12+,13+,14+;7-,9+,10+,11+/m11/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate?
1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate has a molecular weight of 525.68 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2S)-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate;methyl (2S)-2-amino-2-[(2S,4S,6R)-2-cyclopropyl-6-methyloxan-4-yl]acetate is sourced from PubChem (CID 158711138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).