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

C21H29NO8 — CID 91040205

IUPAC[(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C21H29NO8/c1-6-12(2)20(25)27-11-13(3)28-21(26)17(22)9-16-7-8-18(29-14(4)23)19(10-16)30-15(5)24/h7-8,10,12-13,17H,6,9,11,22H2,1-5H3/t12?,13-,17-/m0/s1
InChIKeyGVJSNCHEOBCCID-JSSGYJEFSA-N
MW423.46 g/mol
LogP1.93
Rot. Bonds10

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

[(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate (PubChem CID 91040205) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate
PubChem CID91040205
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name[(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C21H29NO8/c1-6-12(2)20(25)27-11-13(3)28-21(26)17(22)9-16-7-8-18(29-14(4)23)19(10-16)30-15(5)24/h7-8,10,12-13,17H,6,9,11,22H2,1-5H3/t12?,13-,17-/m0/s1
InChIKeyGVJSNCHEOBCCID-JSSGYJEFSA-N
XLogP1.93
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.93
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

[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutanoyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91471975
[(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate
CID 91420115
[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66950831
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91331790
[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91385012
[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
CID 91325742
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91418691
[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91343084
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
CID 91353554
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 90970401
[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride
CID 25066887
[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 90950197

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate?
The IUPAC name of [(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate (CID 91040205) is [(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate.
What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate?
The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate is CCC(C)C(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate?
The InChIKey is GVJSNCHEOBCCID-JSSGYJEFSA-N. The full InChI is InChI=1S/C21H29NO8/c1-6-12(2)20(25)27-11-13(3)28-21(26)17(22)9-16-7-8-18(29-14(4)23)19(10-16)30-15(5)24/h7-8,10,12-13,17H,6,9,11,22H2,1-5H3/t12?,13-,17-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate?
[(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate has a molecular weight of 423.46 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate is sourced from PubChem (CID 91040205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).