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

C30H39NO11 — CID 90743965

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
SMILESCCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)OC)cc1OC(=O)OC(C)CC
InChIInChI=1S/C30H39NO11/c1-7-19(3)37-28(34)41-24-15-14-22(16-25(24)42-29(35)38-20(4)8-2)18-30(31,26(32)36-6)17-21(5)39-27(33)40-23-12-10-9-11-13-23/h9-16,19-21H,7-8,17-18,31H2,1-6H3/t19?,20?,21-,30?/m0/s1
InChIKeyHNUUCYUWBHUEEV-RNEZVCTASA-N
MW589.64 g/mol
LogP5.72
Rot. Bonds13

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

methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate (PubChem CID 90743965) has the molecular formula C30H39NO11 and a molecular weight of 589.64 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
PubChem CID90743965
Molecular FormulaC30H39NO11
Molecular Weight589.64 g/mol
Exact Mass589.25
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
SMILESCCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)OC)cc1OC(=O)OC(C)CC
InChIInChI=1S/C30H39NO11/c1-7-19(3)37-28(34)41-24-15-14-22(16-25(24)42-29(35)38-20(4)8-2)18-30(31,26(32)36-6)17-21(5)39-27(33)40-23-12-10-9-11-13-23/h9-16,19-21H,7-8,17-18,31H2,1-6H3/t19?,20?,21-,30?/m0/s1
InChIKeyHNUUCYUWBHUEEV-RNEZVCTASA-N
XLogP5.72
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 55.72
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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Related Compounds

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(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
CID 91366565
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952047
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
CID 66945279
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(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
CID 66942754
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
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
CID 66949382
methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91399132
methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66945006

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate (CID 90743965) is methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate is CCC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)OC)cc1OC(=O)OC(C)CC.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The InChIKey is HNUUCYUWBHUEEV-RNEZVCTASA-N. The full InChI is InChI=1S/C30H39NO11/c1-7-19(3)37-28(34)41-24-15-14-22(16-25(24)42-29(35)38-20(4)8-2)18-30(31,26(32)36-6)17-21(5)39-27(33)40-23-12-10-9-11-13-23/h9-16,19-21H,7-8,17-18,31H2,1-6H3/t19?,20?,21-,30?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate has a molecular weight of 589.64 g/mol, XLogP of 5.72, 13 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(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate is sourced from PubChem (CID 90743965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).