2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate

C28H43NO10 — CID 66946883

IUPAC2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate
SMILESCCC(C)COC(=O)Oc1ccc(C[C@H](NCCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C28H43NO10/c1-8-19(5)16-36-27(32)38-23-11-10-21(15-24(23)39-28(33)37-17-20(6)9-2)14-22(26(31)34-7)29-12-13-35-25(30)18(3)4/h10-11,15,18-20,22,29H,8-9,12-14,16-17H2,1-7H3/t19?,20?,22-/m0/s1
InChIKeyYLHOBZKWSVLOPF-AOMIVXANSA-N
MW553.65 g/mol
LogP4.68
Rot. Bonds16

About 2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate

2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate (PubChem CID 66946883) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate
PubChem CID66946883
Molecular FormulaC28H43NO10
Molecular Weight553.65 g/mol
Exact Mass553.29
IUPAC Name2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate
SMILESCCC(C)COC(=O)Oc1ccc(C[C@H](NCCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C28H43NO10/c1-8-19(5)16-36-27(32)38-23-11-10-21(15-24(23)39-28(33)37-17-20(6)9-2)14-22(26(31)34-7)29-12-13-35-25(30)18(3)4/h10-11,15,18-20,22,29H,8-9,12-14,16-17H2,1-7H3/t19?,20?,22-/m0/s1
InChIKeyYLHOBZKWSVLOPF-AOMIVXANSA-N
XLogP4.68
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66950597
methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66947946
methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66948160
2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66943681
2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66944903
1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66949839
2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66945197
[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate
CID 66944248
2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66948256
2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66946346
2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66945758
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate?
The IUPAC name of 2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate (CID 66946883) is 2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate is CCC(C)COC(=O)Oc1ccc(C[C@H](NCCOC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCC(C)CC.
What is the InChIKey of 2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate?
The InChIKey is YLHOBZKWSVLOPF-AOMIVXANSA-N. The full InChI is InChI=1S/C28H43NO10/c1-8-19(5)16-36-27(32)38-23-11-10-21(15-24(23)39-28(33)37-17-20(6)9-2)14-22(26(31)34-7)29-12-13-35-25(30)18(3)4/h10-11,15,18-20,22,29H,8-9,12-14,16-17H2,1-7H3/t19?,20?,22-/m0/s1.
What are the key properties of 2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate?
2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate has a molecular weight of 553.65 g/mol, XLogP of 4.68, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate is sourced from PubChem (CID 66946883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).