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

C28H43NO9 — CID 66947717

IUPACmethyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate
SMILESCCCCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)OC
InChIInChI=1S/C28H43NO9/c1-7-10-11-15-35-27(33)36-16-14-28(29,26(32)34-6)18-21-12-13-22(37-24(30)19(4)8-2)23(17-21)38-25(31)20(5)9-3/h12-13,17,19-20H,7-11,14-16,18,29H2,1-6H3/t19?,20?,28-/m1/s1
InChIKeyTYAAWLGAYFGRPU-KGBCOHSOSA-N
MW537.65 g/mol
LogP4.74
Rot. Bonds16

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

methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate (PubChem CID 66947717) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate
PubChem CID66947717
Molecular FormulaC28H43NO9
Molecular Weight537.65 g/mol
Exact Mass537.29
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate
SMILESCCCCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)OC
InChIInChI=1S/C28H43NO9/c1-7-10-11-15-35-27(33)36-16-14-28(29,26(32)34-6)18-21-12-13-22(37-24(30)19(4)8-2)23(17-21)38-25(31)20(5)9-3/h12-13,17,19-20H,7-11,14-16,18,29H2,1-6H3/t19?,20?,28-/m1/s1
InChIKeyTYAAWLGAYFGRPU-KGBCOHSOSA-N
XLogP4.74
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66947703
[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944056
methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674
methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 77203528
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(2-methylbutanoyloxy)butanoate
CID 66945037
[4-[(2S)-2-amino-2-methoxycarbonyl-4-(2-methylbutanoyloxy)butyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 66944910
methyl 2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 77205591
methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66947523
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943015
[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
CID 77204452
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
CID 66950423
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate
CID 66943243

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate (CID 66947717) is methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate is CCCCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate?
The InChIKey is TYAAWLGAYFGRPU-KGBCOHSOSA-N. The full InChI is InChI=1S/C28H43NO9/c1-7-10-11-15-35-27(33)36-16-14-28(29,26(32)34-6)18-21-12-13-22(37-24(30)19(4)8-2)23(17-21)38-25(31)20(5)9-3/h12-13,17,19-20H,7-11,14-16,18,29H2,1-6H3/t19?,20?,28-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate?
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate has a molecular weight of 537.65 g/mol, XLogP of 4.74, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate is sourced from PubChem (CID 66947717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).