methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate

C17H27NO7 — CID 90352937

IUPACmethyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)N(COC(C)=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C
InChIInChI=1S/C17H27NO7/c1-11-5-6-12(2)15(9-11)25-17(22)18(10-24-13(3)20)14(7-8-19)16(21)23-4/h8,11-12,14-15H,5-7,9-10H2,1-4H3/t11-,12-,14+,15-/m1/s1
InChIKeyGAQRSALHWLFFDW-RJZRQDKASA-N
MW357.40 g/mol
LogP1.90
Rot. Bonds7

About methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate

methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate (PubChem CID 90352937) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate
PubChem CID90352937
Molecular FormulaC17H27NO7
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Namemethyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)N(COC(C)=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C
InChIInChI=1S/C17H27NO7/c1-11-5-6-12(2)15(9-11)25-17(22)18(10-24-13(3)20)14(7-8-19)16(21)23-4/h8,11-12,14-15H,5-7,9-10H2,1-4H3/t11-,12-,14+,15-/m1/s1
InChIKeyGAQRSALHWLFFDW-RJZRQDKASA-N
XLogP1.90
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate (CID 90352937) is methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate is COC(=O)[C@H](CC=O)N(COC(C)=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C.
What is the InChIKey of methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate?
The InChIKey is GAQRSALHWLFFDW-RJZRQDKASA-N. The full InChI is InChI=1S/C17H27NO7/c1-11-5-6-12(2)15(9-11)25-17(22)18(10-24-13(3)20)14(7-8-19)16(21)23-4/h8,11-12,14-15H,5-7,9-10H2,1-4H3/t11-,12-,14+,15-/m1/s1.
What are the key properties of methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate?
methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate has a molecular weight of 357.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyloxymethyl-[(1R,2R,5R)-2,5-dimethylcyclohexyl]oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 90352937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).