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

C28H43NO10 — CID 91438735

IUPAC[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
SMILESCC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)CC(C)C)cc1OC(=O)OCC(C)C
InChIInChI=1S/C28H43NO10/c1-16(2)11-25(30)36-19(7)20(8)37-26(31)22(29)12-21-9-10-23(38-27(32)34-14-17(3)4)24(13-21)39-28(33)35-15-18(5)6/h9-10,13,16-20,22H,11-12,14-15,29H2,1-8H3/t19-,20-,22-/m0/s1
InChIKeyJJPUKLXFQUDMMJ-ONTIZHBOSA-N
MW553.65 g/mol
LogP4.81
Rot. Bonds14

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

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate (PubChem CID 91438735) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
PubChem CID91438735
Molecular FormulaC28H43NO10
Molecular Weight553.65 g/mol
Exact Mass553.29
IUPAC Name[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
SMILESCC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)CC(C)C)cc1OC(=O)OCC(C)C
InChIInChI=1S/C28H43NO10/c1-16(2)11-25(30)36-19(7)20(8)37-26(31)22(29)12-21-9-10-23(38-27(32)34-14-17(3)4)24(13-21)39-28(33)35-15-18(5)6/h9-10,13,16-20,22H,11-12,14-15,29H2,1-8H3/t19-,20-,22-/m0/s1
InChIKeyJJPUKLXFQUDMMJ-ONTIZHBOSA-N
XLogP4.81
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 54.81
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,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-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate
CID 91420260
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate
CID 66946808
[(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
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 91367959
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 91524754
[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91535315
[4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66947241
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 3-methylbutanoate
CID 91150842
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90686843
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950973

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate?
The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate (CID 91438735) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate?
The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate is CC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)CC(C)C)cc1OC(=O)OCC(C)C.
What is the InChIKey of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate?
The InChIKey is JJPUKLXFQUDMMJ-ONTIZHBOSA-N. The full InChI is InChI=1S/C28H43NO10/c1-16(2)11-25(30)36-19(7)20(8)37-26(31)22(29)12-21-9-10-23(38-27(32)34-14-17(3)4)24(13-21)39-28(33)35-15-18(5)6/h9-10,13,16-20,22H,11-12,14-15,29H2,1-8H3/t19-,20-,22-/m0/s1.
What are the key properties of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate?
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate has a molecular weight of 553.65 g/mol, XLogP of 4.81, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 91438735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).