[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate

C27H41NO10 — CID 91073355

IUPAC[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
SMILESCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1
InChIInChI=1S/C27H41NO10/c1-7-24(29)36-19(6)16-35-25(30)21(28)14-20-8-9-22(37-26(31)33-12-10-17(2)3)23(15-20)38-27(32)34-13-11-18(4)5/h8-9,15,17-19,21H,7,10-14,16,28H2,1-6H3/t19-,21-/m0/s1
InChIKeyLBIZJDIQONHETO-FPOVZHCZSA-N
MW539.62 g/mol
LogP4.56
Rot. Bonds15

About [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate

[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate (PubChem CID 91073355) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
PubChem CID91073355
Molecular FormulaC27H41NO10
Molecular Weight539.62 g/mol
Exact Mass539.27
IUPAC Name[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
SMILESCCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1
InChIInChI=1S/C27H41NO10/c1-7-24(29)36-19(6)16-35-25(30)21(28)14-20-8-9-22(37-26(31)33-12-10-17(2)3)23(15-20)38-27(32)34-13-11-18(4)5/h8-9,15,17-19,21H,7,10-14,16,28H2,1-6H3/t19-,21-/m0/s1
InChIKeyLBIZJDIQONHETO-FPOVZHCZSA-N
XLogP4.56
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-propan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90844764
[4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91494833
[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90808249
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propanoyloxypropoxy]propyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90693973
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 91568772
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
CID 91026182
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91536820
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
CID 91150842
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] butanoate
CID 91025877
[(2S,3S)-3-propanoyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91243418
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91045691

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate (CID 91073355) is [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate is CCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1.
What is the InChIKey of [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate?
The InChIKey is LBIZJDIQONHETO-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H41NO10/c1-7-24(29)36-19(6)16-35-25(30)21(28)14-20-8-9-22(37-26(31)33-12-10-17(2)3)23(15-20)38-27(32)34-13-11-18(4)5/h8-9,15,17-19,21H,7,10-14,16,28H2,1-6H3/t19-,21-/m0/s1.
What are the key properties of [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate?
[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate has a molecular weight of 539.62 g/mol, XLogP of 4.56, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91073355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).