methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate

C22H31NO10 — CID 66945328

IUPACmethyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
SMILESCCOC(=O)Oc1ccc(C[C@](N)(CCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCC
InChIInChI=1S/C22H31NO10/c1-6-29-20(26)32-16-9-8-15(12-17(16)33-21(27)30-7-2)13-22(23,19(25)28-5)10-11-31-18(24)14(3)4/h8-9,12,14H,6-7,10-11,13,23H2,1-5H3/t22-/m1/s1
InChIKeyFOTDZZMLPBKCBW-JOCHJYFZSA-N
MW469.49 g/mol
LogP2.76
Rot. Bonds11

About methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate

methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate (PubChem CID 66945328) has the molecular formula C22H31NO10 and a molecular weight of 469.49 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
PubChem CID66945328
Molecular FormulaC22H31NO10
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
SMILESCCOC(=O)Oc1ccc(C[C@](N)(CCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCC
InChIInChI=1S/C22H31NO10/c1-6-29-20(26)32-16-9-8-15(12-17(16)33-21(27)30-7-2)13-22(23,19(25)28-5)10-11-31-18(24)14(3)4/h8-9,12,14H,6-7,10-11,13,23H2,1-5H3/t22-/m1/s1
InChIKeyFOTDZZMLPBKCBW-JOCHJYFZSA-N
XLogP2.76
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate
CID 66951522
[(3S)-3-amino-3-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945719
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(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66943147
[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
CID 77204452
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943015
[(3S)-3-amino-3-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66946732
[3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate
CID 91014590
methyl 2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 77205591

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate (CID 66945328) is methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate is CCOC(=O)Oc1ccc(C[C@](N)(CCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCC.
What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate?
The InChIKey is FOTDZZMLPBKCBW-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31NO10/c1-6-29-20(26)32-16-9-8-15(12-17(16)33-21(27)30-7-2)13-22(23,19(25)28-5)10-11-31-18(24)14(3)4/h8-9,12,14H,6-7,10-11,13,23H2,1-5H3/t22-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate?
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate has a molecular weight of 469.49 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate is sourced from PubChem (CID 66945328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).