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

C28H43NO11 — CID 66943015

IUPACmethyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
SMILESCCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO11/c1-7-13-35-25(31)38-16-12-28(29,24(30)34-6)18-21-8-9-22(39-26(32)36-14-10-19(2)3)23(17-21)40-27(33)37-15-11-20(4)5/h8-9,17,19-20H,7,10-16,18,29H2,1-6H3/t28-/m1/s1
InChIKeyRRGGUXPYODOUAF-MUUNZHRXSA-N
MW569.65 g/mol
LogP5.18
Rot. Bonds16

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

methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate (PubChem CID 66943015) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
PubChem CID66943015
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
SMILESCCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO11/c1-7-13-35-25(31)38-16-12-28(29,24(30)34-6)18-21-8-9-22(39-26(32)36-14-10-19(2)3)23(17-21)40-27(33)37-15-11-20(4)5/h8-9,17,19-20H,7,10-16,18,29H2,1-6H3/t28-/m1/s1
InChIKeyRRGGUXPYODOUAF-MUUNZHRXSA-N
XLogP5.18
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.18
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 (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674
methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66947703
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66943147
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943425
methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 77203528
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate
CID 66945710
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 77203288
methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 66946445
methyl 2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 77205591
[(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
CID 66948073
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate (CID 66943015) is methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate is CCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate?
The InChIKey is RRGGUXPYODOUAF-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H43NO11/c1-7-13-35-25(31)38-16-12-28(29,24(30)34-6)18-21-8-9-22(39-26(32)36-14-10-19(2)3)23(17-21)40-27(33)37-15-11-20(4)5/h8-9,17,19-20H,7,10-16,18,29H2,1-6H3/t28-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate?
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate has a molecular weight of 569.65 g/mol, XLogP of 5.18, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate is sourced from PubChem (CID 66943015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).