[(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate

C26H31NO10 — CID 66942754

IUPAC[(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
SMILESCCOC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OCC
InChIInChI=1S/C26H31NO10/c1-5-33-24(30)36-20-13-12-18(14-21(20)37-25(31)34-6-2)16-26(27,23(29)32-4)15-17(3)35-22(28)19-10-8-7-9-11-19/h7-14,17H,5-6,15-16,27H2,1-4H3/t17?,26-/m1/s1
InChIKeyXCBKESRSRIICDF-XJCVEMOTSA-N
MW517.53 g/mol
LogP3.81
Rot. Bonds11

About [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate

[(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate (PubChem CID 66942754) has the molecular formula C26H31NO10 and a molecular weight of 517.53 g/mol. Its IUPAC name is [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate.

Molecular Properties

Compound Name[(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
PubChem CID66942754
Molecular FormulaC26H31NO10
Molecular Weight517.53 g/mol
Exact Mass517.19
IUPAC Name[(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
SMILESCCOC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OCC
InChIInChI=1S/C26H31NO10/c1-5-33-24(30)36-20-13-12-18(14-21(20)37-25(31)34-6-2)16-26(27,23(29)32-4)15-17(3)35-22(28)19-10-8-7-9-11-19/h7-14,17H,5-6,15-16,27H2,1-4H3/t17?,26-/m1/s1
InChIKeyXCBKESRSRIICDF-XJCVEMOTSA-N
XLogP3.81
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
CID 66950245
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 90743965
methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91147947
methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91438440
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952047
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91366565
[(3S)-3-amino-3-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] benzoate
CID 91098415
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate
CID 66945710
methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91399132
methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91251871
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952194
methyl (2S)-2-amino-4-(2-methylpropanoyloxy)-2-[[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]methyl]pentanoate
CID 66951448

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate?
The IUPAC name of [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate (CID 66942754) is [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate.
What is the SMILES notation for [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate?
The canonical SMILES for [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate is CCOC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OCC.
What is the InChIKey of [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate?
The InChIKey is XCBKESRSRIICDF-XJCVEMOTSA-N. The full InChI is InChI=1S/C26H31NO10/c1-5-33-24(30)36-20-13-12-18(14-21(20)37-25(31)34-6-2)16-26(27,23(29)32-4)15-17(3)35-22(28)19-10-8-7-9-11-19/h7-14,17H,5-6,15-16,27H2,1-4H3/t17?,26-/m1/s1.
What are the key properties of [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate?
[(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate has a molecular weight of 517.53 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate is sourced from PubChem (CID 66942754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).