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

C24H35NO8 — CID 66948102

IUPAC[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
SMILESCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)CC)cc1OC(=O)CC
InChIInChI=1S/C24H35NO8/c1-7-14(4)23(28)30-15(5)16(6)31-24(29)18(25)12-17-10-11-19(32-21(26)8-2)20(13-17)33-22(27)9-3/h10-11,13-16,18H,7-9,12,25H2,1-6H3/t14?,15?,16-,18-/m0/s1
InChIKeySVGCPKRDPIDJLS-OBQMCRIKSA-N
MW465.54 g/mol
LogP3.10
Rot. Bonds12

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

[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate (PubChem CID 66948102) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is [(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
PubChem CID66948102
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
SMILESCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)CC)cc1OC(=O)CC
InChIInChI=1S/C24H35NO8/c1-7-14(4)23(28)30-15(5)16(6)31-24(29)18(25)12-17-10-11-19(32-21(26)8-2)20(13-17)33-22(27)9-3/h10-11,13-16,18H,7-9,12,25H2,1-6H3/t14?,15?,16-,18-/m0/s1
InChIKeySVGCPKRDPIDJLS-OBQMCRIKSA-N
XLogP3.10
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.10
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-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 91482488
[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66950831
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66946412
[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
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylpentanoate
CID 90988845
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate
CID 91289025
[(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91243418
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-propanoyloxybutan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91281234
[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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate?
The IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate (CID 66948102) is [(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate?
The canonical SMILES for [(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate is CCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)CC)cc1OC(=O)CC.
What is the InChIKey of [(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate?
The InChIKey is SVGCPKRDPIDJLS-OBQMCRIKSA-N. The full InChI is InChI=1S/C24H35NO8/c1-7-14(4)23(28)30-15(5)16(6)31-24(29)18(25)12-17-10-11-19(32-21(26)8-2)20(13-17)33-22(27)9-3/h10-11,13-16,18H,7-9,12,25H2,1-6H3/t14?,15?,16-,18-/m0/s1.
What are the key properties of [(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate?
[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate has a molecular weight of 465.54 g/mol, XLogP of 3.10, 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-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 66948102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).