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

C32H43NO11 — CID 91147947

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
SMILESCCC(C)COC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)OC)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C32H43NO11/c1-7-21(3)19-39-29(35)43-26-15-14-24(16-27(26)44-30(36)40-20-22(4)8-2)18-32(33,28(34)38-6)17-23(5)41-31(37)42-25-12-10-9-11-13-25/h9-16,21-23H,7-8,17-20,33H2,1-6H3/t21?,22?,23-,32?/m0/s1
InChIKeyHNGUEZZDISOYPB-YDOKSLNBSA-N
MW617.69 g/mol
LogP6.22
Rot. Bonds15

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

methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate (PubChem CID 91147947) 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-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
PubChem CID91147947
Molecular FormulaC32H43NO11
Molecular Weight617.69 g/mol
Exact Mass617.28
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
SMILESCCC(C)COC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)OC)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C32H43NO11/c1-7-21(3)19-39-29(35)43-26-15-14-24(16-27(26)44-30(36)40-20-22(4)8-2)18-32(33,28(34)38-6)17-23(5)41-31(37)42-25-12-10-9-11-13-25/h9-16,21-23H,7-8,17-20,33H2,1-6H3/t21?,22?,23-,32?/m0/s1
InChIKeyHNGUEZZDISOYPB-YDOKSLNBSA-N
XLogP6.22
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
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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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(2,2-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(3-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoate
CID 66945471
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
CID 66949382
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952194
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
[(4S)-4-amino-4-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
CID 66942754
methyl (2S)-2-amino-4-(2-methylpropanoyloxy)-2-[[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]methyl]pentanoate
CID 66951448
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-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
CID 66951735

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate (CID 91147947) is methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate is CCC(C)COC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)Oc2ccccc2)C(=O)OC)cc1OC(=O)OCC(C)CC.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The InChIKey is HNGUEZZDISOYPB-YDOKSLNBSA-N. The full InChI is InChI=1S/C32H43NO11/c1-7-21(3)19-39-29(35)43-26-15-14-24(16-27(26)44-30(36)40-20-22(4)8-2)18-32(33,28(34)38-6)17-23(5)41-31(37)42-25-12-10-9-11-13-25/h9-16,21-23H,7-8,17-20,33H2,1-6H3/t21?,22?,23-,32?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate has a molecular weight of 617.69 g/mol, XLogP of 6.22, 15 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-methylbutoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate is sourced from PubChem (CID 91147947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).