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

C30H39NO9 — CID 91366565

IUPACmethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
SMILESCOC(=O)C(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C[C@H](C)OC(=O)Oc1ccccc1
InChIInChI=1S/C30H39NO9/c1-19(2)14-26(32)39-24-13-12-22(16-25(24)40-27(33)15-20(3)4)18-30(31,28(34)36-6)17-21(5)37-29(35)38-23-10-8-7-9-11-23/h7-13,16,19-21H,14-15,17-18,31H2,1-6H3/t21-,30?/m0/s1
InChIKeyRBEMHCDKKXNTKT-UHWFRNQFSA-N
MW557.64 g/mol
LogP5.00
Rot. Bonds13

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

methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate (PubChem CID 91366565) has the molecular formula C30H39NO9 and a molecular weight of 557.64 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
PubChem CID91366565
Molecular FormulaC30H39NO9
Molecular Weight557.64 g/mol
Exact Mass557.26
IUPAC Namemethyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate
SMILESCOC(=O)C(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C[C@H](C)OC(=O)Oc1ccccc1
InChIInChI=1S/C30H39NO9/c1-19(2)14-26(32)39-24-13-12-22(16-25(24)40-27(33)15-20(3)4)18-30(31,28(34)36-6)17-21(5)37-29(35)38-23-10-8-7-9-11-23/h7-13,16,19-21H,14-15,17-18,31H2,1-6H3/t21-,30?/m0/s1
InChIKeyRBEMHCDKKXNTKT-UHWFRNQFSA-N
XLogP5.00
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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-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-(2-methylbutoxycarbonyloxy)pentanoate
CID 66945471
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
CID 66949480
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoate
CID 91252000
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
CID 66949382
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoic acid
CID 66945279
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
[(4S)-4-amino-4-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-5-methoxy-5-oxopentan-2-yl] benzoate
CID 66950245

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The IUPAC name of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate (CID 91366565) is methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate.
What is the SMILES notation for methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The canonical SMILES for methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate is COC(=O)C(N)(Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)C[C@H](C)OC(=O)Oc1ccccc1.
What is the InChIKey of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
The InChIKey is RBEMHCDKKXNTKT-UHWFRNQFSA-N. The full InChI is InChI=1S/C30H39NO9/c1-19(2)14-26(32)39-24-13-12-22(16-25(24)40-27(33)15-20(3)4)18-30(31,28(34)36-6)17-21(5)37-29(35)38-23-10-8-7-9-11-23/h7-13,16,19-21H,14-15,17-18,31H2,1-6H3/t21-,30?/m0/s1.
What are the key properties of methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate?
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate has a molecular weight of 557.64 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-phenoxycarbonyloxypentanoate is sourced from PubChem (CID 91366565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).