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

C22H31NO8 — CID 66950831

IUPAC[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C22H31NO8/c1-7-12(2)21(26)28-13(3)14(4)29-22(27)18(23)10-17-8-9-19(30-15(5)24)20(11-17)31-16(6)25/h8-9,11-14,18H,7,10,23H2,1-6H3/t12?,13?,14-,18-/m0/s1
InChIKeyHNZJLYLOWODDFH-IXERNRAKSA-N
MW437.49 g/mol
LogP2.32
Rot. Bonds10

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

[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate (PubChem CID 66950831) has the molecular formula C22H31NO8 and a molecular weight of 437.49 g/mol. Its IUPAC name is [(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
PubChem CID66950831
Molecular FormulaC22H31NO8
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C22H31NO8/c1-7-12(2)21(26)28-13(3)14(4)29-22(27)18(23)10-17-8-9-19(30-15(5)24)20(11-17)31-16(6)25/h8-9,11-14,18H,7,10,23H2,1-6H3/t12?,13?,14-,18-/m0/s1
InChIKeyHNZJLYLOWODDFH-IXERNRAKSA-N
XLogP2.32
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.32
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-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
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate
CID 91289025
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66946412
[(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate
CID 91040205
[4-[(2S)-2-amino-3-[(2S)-3-methoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 66951026
[4-[(2S)-2-amino-3-[(2S,3S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91304871
[4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 66951011
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-propoxycarbonyloxybutan-2-yl]oxypropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91483088
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91238642
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 91071755
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate
CID 90988845

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate?
The IUPAC name of [(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate (CID 66950831) is [(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate?
The canonical SMILES for [(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate?
The InChIKey is HNZJLYLOWODDFH-IXERNRAKSA-N. The full InChI is InChI=1S/C22H31NO8/c1-7-12(2)21(26)28-13(3)14(4)29-22(27)18(23)10-17-8-9-19(30-15(5)24)20(11-17)31-16(6)25/h8-9,11-14,18H,7,10,23H2,1-6H3/t12?,13?,14-,18-/m0/s1.
What are the key properties of [(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate?
[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate has a molecular weight of 437.49 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 66950831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).