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

C28H43NO11 — CID 66943425

IUPACmethyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
SMILESCCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO11/c1-9-13-35-23(31)36-14-12-28(29,22(30)34-8)16-19-10-11-20(39-24(32)37-17-26(2,3)4)21(15-19)40-25(33)38-18-27(5,6)7/h10-11,15H,9,12-14,16-18,29H2,1-8H3/t28-/m1/s1
InChIKeyLNCUZHANWAKLTC-MUUNZHRXSA-N
MW569.65 g/mol
LogP5.18
Rot. Bonds12

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

methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate (PubChem CID 66943425) 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(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
PubChem CID66943425
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
SMILESCCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO11/c1-9-13-35-23(31)36-14-12-28(29,22(30)34-8)16-19-10-11-20(39-24(32)37-17-26(2,3)4)21(15-19)40-25(33)38-18-27(5,6)7/h10-11,15H,9,12-14,16-18,29H2,1-8H3/t28-/m1/s1
InChIKeyLNCUZHANWAKLTC-MUUNZHRXSA-N
XLogP5.18
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
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

[(3S)-3-amino-3-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945316
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943015
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(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674
[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(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
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(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66947703
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
CID 66942551
[(3S)-3-amino-3-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945719

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate (CID 66943425) is methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate is CCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate?
The InChIKey is LNCUZHANWAKLTC-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H43NO11/c1-9-13-35-23(31)36-14-12-28(29,22(30)34-8)16-19-10-11-20(39-24(32)37-17-26(2,3)4)21(15-19)40-25(33)38-18-27(5,6)7/h10-11,15H,9,12-14,16-18,29H2,1-8H3/t28-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate?
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate has a molecular weight of 569.65 g/mol, XLogP of 5.18, 12 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(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate is sourced from PubChem (CID 66943425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).