[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate

C26H39NO8 — CID 66946808

IUPAC[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C26H39NO8/c1-14(2)11-23(28)32-17(7)18(8)33-26(31)20(27)12-19-9-10-21(34-24(29)15(3)4)22(13-19)35-25(30)16(5)6/h9-10,13-18,20H,11-12,27H2,1-8H3/t17?,18-,20-/m0/s1
InChIKeyLFNVSQFKPVECEE-WSTRIDTPSA-N
MW493.60 g/mol
LogP3.59
Rot. Bonds12

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

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate (PubChem CID 66946808) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
PubChem CID66946808
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C26H39NO8/c1-14(2)11-23(28)32-17(7)18(8)33-26(31)20(27)12-19-9-10-21(34-24(29)15(3)4)22(13-19)35-25(30)16(5)6/h9-10,13-18,20H,11-12,27H2,1-8H3/t17?,18-,20-/m0/s1
InChIKeyLFNVSQFKPVECEE-WSTRIDTPSA-N
XLogP3.59
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.59
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

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 91438735
[4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66947241
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylpentanoate
CID 90841555
[4-[(2S)-2-amino-3-[(2S,3S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 91581825
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950973
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 91233805
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 91234142
[(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91243418
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 90715413
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 91313023
[4-[(2S)-2-amino-3-[(2S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 66946484
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentanoyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91126721

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate?
The IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate (CID 66946808) is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate?
The canonical SMILES for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate is CC(C)CC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1.
What is the InChIKey of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate?
The InChIKey is LFNVSQFKPVECEE-WSTRIDTPSA-N. The full InChI is InChI=1S/C26H39NO8/c1-14(2)11-23(28)32-17(7)18(8)33-26(31)20(27)12-19-9-10-21(34-24(29)15(3)4)22(13-19)35-25(30)16(5)6/h9-10,13-18,20H,11-12,27H2,1-8H3/t17?,18-,20-/m0/s1.
What are the key properties of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate?
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate has a molecular weight of 493.60 g/mol, XLogP of 3.59, 12 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-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 66946808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).