[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate

C23H25NO9 — CID 91325742

IUPAC[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)Oc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C23H25NO9/c1-14(13-29-23(28)33-18-7-5-4-6-8-18)30-22(27)19(24)11-17-9-10-20(31-15(2)25)21(12-17)32-16(3)26/h4-10,12,14,19H,11,13,24H2,1-3H3/t14-,19-/m0/s1
InChIKeyDFUBFSHYSYHCPZ-LIRRHRJNSA-N
MW459.45 g/mol
LogP2.55
Rot. Bonds9

About [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate

[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate (PubChem CID 91325742) has the molecular formula C23H25NO9 and a molecular weight of 459.45 g/mol. Its IUPAC name is [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
PubChem CID91325742
Molecular FormulaC23H25NO9
Molecular Weight459.45 g/mol
Exact Mass459.15
IUPAC Name[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)Oc2ccccc2)cc1OC(C)=O
InChIInChI=1S/C23H25NO9/c1-14(13-29-23(28)33-18-7-5-4-6-8-18)30-22(27)19(24)11-17-9-10-20(31-15(2)25)21(12-17)32-16(3)26/h4-10,12,14,19H,11,13,24H2,1-3H3/t14-,19-/m0/s1
InChIKeyDFUBFSHYSYHCPZ-LIRRHRJNSA-N
XLogP2.55
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91361730
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90825470
[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-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate
CID 91040205
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 91325877
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate
CID 90934651
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
CID 91384112
[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91385012
[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate
CID 91254268
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 154052013
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90686843

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate?
The IUPAC name of [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate (CID 91325742) is [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate.
What is the SMILES notation for [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate?
The canonical SMILES for [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate is CC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)Oc2ccccc2)cc1OC(C)=O.
What is the InChIKey of [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate?
The InChIKey is DFUBFSHYSYHCPZ-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H25NO9/c1-14(13-29-23(28)33-18-7-5-4-6-8-18)30-22(27)19(24)11-17-9-10-20(31-15(2)25)21(12-17)32-16(3)26/h4-10,12,14,19H,11,13,24H2,1-3H3/t14-,19-/m0/s1.
What are the key properties of [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate?
[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate has a molecular weight of 459.45 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate is sourced from PubChem (CID 91325742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).