[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate

C23H33NO8 — CID 91289025

IUPAC[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate
SMILESCCCC(C)C(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C23H33NO8/c1-7-8-13(2)22(27)29-14(3)15(4)30-23(28)19(24)11-18-9-10-20(31-16(5)25)21(12-18)32-17(6)26/h9-10,12-15,19H,7-8,11,24H2,1-6H3/t13?,14-,15-,19-/m0/s1
InChIKeyAGOAHOMLCSEJNZ-ARGWYZPISA-N
MW451.52 g/mol
LogP2.71
Rot. Bonds11

About [(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate

[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate (PubChem CID 91289025) has the molecular formula C23H33NO8 and a molecular weight of 451.52 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate.

Molecular Properties

Compound Name[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate
PubChem CID91289025
Molecular FormulaC23H33NO8
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate
SMILESCCCC(C)C(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C23H33NO8/c1-7-8-13(2)22(27)29-14(3)15(4)30-23(28)19(24)11-18-9-10-20(31-16(5)25)21(12-18)32-17(6)26/h9-10,12-15,19H,7-8,11,24H2,1-6H3/t13?,14-,15-,19-/m0/s1
InChIKeyAGOAHOMLCSEJNZ-ARGWYZPISA-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

[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66950831
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate
CID 90988845
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91323449
[4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66951560
[4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66947241
[4-[(2S)-2-amino-3-[(2S,3S)-3-butoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91049067
[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66948102
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 91482488
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66946412
[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66950946
[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90937282
[(2S,3S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90773664

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate?
The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate (CID 91289025) is [(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate.
What is the SMILES notation for [(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate?
The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate is CCCC(C)C(=O)O[C@@H](C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate?
The InChIKey is AGOAHOMLCSEJNZ-ARGWYZPISA-N. The full InChI is InChI=1S/C23H33NO8/c1-7-8-13(2)22(27)29-14(3)15(4)30-23(28)19(24)11-18-9-10-20(31-16(5)25)21(12-18)32-17(6)26/h9-10,12-15,19H,7-8,11,24H2,1-6H3/t13?,14-,15-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate?
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate 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 [(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate is sourced from PubChem (CID 91289025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).