methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate

C32H43NO11 — CID 91438440

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
SMILESCOC(=O)C(N)(Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)C[C@H](C)OC(=O)Oc1ccccc1
InChIInChI=1S/C32H43NO11/c1-21(41-29(37)42-23-12-10-9-11-13-23)17-32(33,26(34)38-8)18-22-14-15-24(43-27(35)39-19-30(2,3)4)25(16-22)44-28(36)40-20-31(5,6)7/h9-16,21H,17-20,33H2,1-8H3/t21-,32?/m0/s1
InChIKeyHPUSLAYAIGHSAK-GIFGLUKTSA-N
MW617.69 g/mol
LogP6.22
Rot. Bonds11

About methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate

methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate (PubChem CID 91438440) has the molecular formula C32H43NO11 and a molecular weight of 617.69 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
PubChem CID91438440
Molecular FormulaC32H43NO11
Molecular Weight617.69 g/mol
Exact Mass617.28
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
SMILESCOC(=O)C(N)(Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)C[C@H](C)OC(=O)Oc1ccccc1
InChIInChI=1S/C32H43NO11/c1-21(41-29(37)42-23-12-10-9-11-13-23)17-32(33,26(34)38-8)18-22-14-15-24(43-27(35)39-19-30(2,3)4)25(16-22)44-28(36)40-20-31(5,6)7/h9-16,21H,17-20,33H2,1-8H3/t21-,32?/m0/s1
InChIKeyHPUSLAYAIGHSAK-GIFGLUKTSA-N
XLogP6.22
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91366565
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
CID 66945279
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
CID 66949382
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952047
[(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
CID 66942754
methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91399132
methyl (2S)-2-amino-4-(2-methylpropanoyloxy)-2-[[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]methyl]pentanoate
CID 66951448
[(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(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-propanoyloxypentanoate
CID 90735329
methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxypentanoate
CID 66951310

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate (CID 91438440) is methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate is COC(=O)C(N)(Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)C[C@H](C)OC(=O)Oc1ccccc1.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The InChIKey is HPUSLAYAIGHSAK-GIFGLUKTSA-N. The full InChI is InChI=1S/C32H43NO11/c1-21(41-29(37)42-23-12-10-9-11-13-23)17-32(33,26(34)38-8)18-22-14-15-24(43-27(35)39-19-30(2,3)4)25(16-22)44-28(36)40-20-31(5,6)7/h9-16,21H,17-20,33H2,1-8H3/t21-,32?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate has a molecular weight of 617.69 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate is sourced from PubChem (CID 91438440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).