methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate

C23H33NO8 — CID 66950913

IUPACmethyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate
SMILESCCCC(C)C(=O)OC(C)C[C@@](N)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C23H33NO8/c1-7-8-14(2)21(27)30-15(3)12-23(24,22(28)29-6)13-18-9-10-19(31-16(4)25)20(11-18)32-17(5)26/h9-11,14-15H,7-8,12-13,24H2,1-6H3/t14?,15?,23-/m1/s1
InChIKeyDBCTXBIKWQCDBI-CKBDLISKSA-N
MW451.52 g/mol
LogP2.71
Rot. Bonds11

About methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate

methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate (PubChem CID 66950913) has the molecular formula C23H33NO8 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate
PubChem CID66950913
Molecular FormulaC23H33NO8
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Namemethyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate
SMILESCCCC(C)C(=O)OC(C)C[C@@](N)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C23H33NO8/c1-7-8-14(2)21(27)30-15(3)12-23(24,22(28)29-6)13-18-9-10-19(31-16(4)25)20(11-18)32-17(5)26/h9-11,14-15H,7-8,12-13,24H2,1-6H3/t14?,15?,23-/m1/s1
InChIKeyDBCTXBIKWQCDBI-CKBDLISKSA-N
XLogP2.71
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 66945006
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949394
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 90824484
methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
CID 91087404
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66943590
methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91119586
methyl (2S)-2-amino-4-(2-methylpropanoyloxy)-2-[[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]methyl]pentanoate
CID 66951448
methyl (4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952047
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949809
methyl (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-propanoyloxypentanoate
CID 90735329
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-[(2S)-pentan-2-yl]oxycarbonyloxypentanoate
CID 66952194
methyl (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91399132

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate?
The IUPAC name of methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate (CID 66950913) is methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate is CCCC(C)C(=O)OC(C)C[C@@](N)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate?
The InChIKey is DBCTXBIKWQCDBI-CKBDLISKSA-N. The full InChI is InChI=1S/C23H33NO8/c1-7-8-14(2)21(27)30-15(3)12-23(24,22(28)29-6)13-18-9-10-19(31-16(4)25)20(11-18)32-17(5)26/h9-11,14-15H,7-8,12-13,24H2,1-6H3/t14?,15?,23-/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate?
methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate has a molecular weight of 451.52 g/mol, XLogP of 2.71, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylpentanoyloxy)pentanoate is sourced from PubChem (CID 66950913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).