methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate

C23H33NO10 — CID 66951522

IUPACmethyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate
SMILESCCOC(=O)Oc1ccc(C[C@@](N)(CCCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCC
InChIInChI=1S/C23H33NO10/c1-6-30-21(27)33-17-10-9-16(13-18(17)34-22(28)31-7-2)14-23(24,20(26)29-5)11-8-12-32-19(25)15(3)4/h9-10,13,15H,6-8,11-12,14,24H2,1-5H3/t23-/m0/s1
InChIKeyVDOMIHRXJKAXPH-QHCPKHFHSA-N
MW483.51 g/mol
LogP3.15
Rot. Bonds12

About methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate

methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate (PubChem CID 66951522) has the molecular formula C23H33NO10 and a molecular weight of 483.51 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate
PubChem CID66951522
Molecular FormulaC23H33NO10
Molecular Weight483.51 g/mol
Exact Mass483.21
IUPAC Namemethyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate
SMILESCCOC(=O)Oc1ccc(C[C@@](N)(CCCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCC
InChIInChI=1S/C23H33NO10/c1-6-30-21(27)33-17-10-9-16(13-18(17)34-22(28)31-7-2)14-23(24,20(26)29-5)11-8-12-32-19(25)15(3)4/h9-10,13,15H,6-8,11-12,14,24H2,1-5H3/t23-/m0/s1
InChIKeyVDOMIHRXJKAXPH-QHCPKHFHSA-N
XLogP3.15
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 77203528
[(3S)-3-amino-3-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945719
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(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674
methyl (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91251871
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(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66947523
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate?
The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate (CID 66951522) is methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate is CCOC(=O)Oc1ccc(C[C@@](N)(CCCOC(=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]-5-(2-methylpropanoyloxy)pentanoate?
The InChIKey is VDOMIHRXJKAXPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H33NO10/c1-6-30-21(27)33-17-10-9-16(13-18(17)34-22(28)31-7-2)14-23(24,20(26)29-5)11-8-12-32-19(25)15(3)4/h9-10,13,15H,6-8,11-12,14,24H2,1-5H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate?
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate has a molecular weight of 483.51 g/mol, XLogP of 3.15, 12 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]-5-(2-methylpropanoyloxy)pentanoate is sourced from PubChem (CID 66951522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).