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

C25H37NO10 — CID 66945197

IUPAC2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCCOC(=O)C(C)CC)C(=O)OC)cc1OC(=O)OCCC
InChIInChI=1S/C25H37NO10/c1-6-12-33-24(29)35-20-10-9-18(16-21(20)36-25(30)34-13-7-2)15-19(23(28)31-5)26-11-14-32-22(27)17(4)8-3/h9-10,16-17,19,26H,6-8,11-15H2,1-5H3/t17?,19-/m0/s1
InChIKeyUFIYRCIRXPPLHU-NNBQYGFHSA-N
MW511.57 g/mol
LogP3.80
Rot. Bonds15

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

2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate (PubChem CID 66945197) has the molecular formula C25H37NO10 and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
PubChem CID66945197
Molecular FormulaC25H37NO10
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](NCCOC(=O)C(C)CC)C(=O)OC)cc1OC(=O)OCCC
InChIInChI=1S/C25H37NO10/c1-6-12-33-24(29)35-20-10-9-18(16-21(20)36-25(30)34-13-7-2)15-19(23(28)31-5)26-11-14-32-22(27)17(4)8-3/h9-10,16-17,19,26H,6-8,11-15H2,1-5H3/t17?,19-/m0/s1
InChIKeyUFIYRCIRXPPLHU-NNBQYGFHSA-N
XLogP3.80
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 53.80
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

2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66944903
2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66945758
2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66943559
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083
2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate
CID 66946883
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
2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66948256
methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66948160
methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
CID 66949691
2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate
CID 66944557
2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66943681

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
The IUPAC name of 2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate (CID 66945197) is 2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate is CCCOC(=O)Oc1ccc(C[C@H](NCCOC(=O)C(C)CC)C(=O)OC)cc1OC(=O)OCCC.
What is the InChIKey of 2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
The InChIKey is UFIYRCIRXPPLHU-NNBQYGFHSA-N. The full InChI is InChI=1S/C25H37NO10/c1-6-12-33-24(29)35-20-10-9-18(16-21(20)36-25(30)34-13-7-2)15-19(23(28)31-5)26-11-14-32-22(27)17(4)8-3/h9-10,16-17,19,26H,6-8,11-15H2,1-5H3/t17?,19-/m0/s1.
What are the key properties of 2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
2-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate has a molecular weight of 511.57 g/mol, XLogP of 3.80, 15 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(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate is sourced from PubChem (CID 66945197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).