1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate

C32H43NO10 — CID 66951366

IUPAC1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate
SMILESCCC(C)(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C32H43NO10/c1-9-31(4,5)42-29(36)40-25-17-16-22(19-26(25)41-30(37)43-32(6,7)10-2)18-24(28(35)38-8)33-20-21(3)39-27(34)23-14-12-11-13-15-23/h11-17,19,21,24,33H,9-10,18,20H2,1-8H3/t21?,24-/m0/s1
InChIKeyCDEVGNFWOMIYFZ-FHZUCYEKSA-N
MW601.69 g/mol
LogP6.01
Rot. Bonds14

About 1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate

1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate (PubChem CID 66951366) has the molecular formula C32H43NO10 and a molecular weight of 601.69 g/mol. Its IUPAC name is 1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate.

Molecular Properties

Compound Name1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate
PubChem CID66951366
Molecular FormulaC32H43NO10
Molecular Weight601.69 g/mol
Exact Mass601.29
IUPAC Name1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate
SMILESCCC(C)(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C32H43NO10/c1-9-31(4,5)42-29(36)40-25-17-16-22(19-26(25)41-30(37)43-32(6,7)10-2)18-24(28(35)38-8)33-20-21(3)39-27(34)23-14-12-11-13-15-23/h11-17,19,21,24,33H,9-10,18,20H2,1-8H3/t21?,24-/m0/s1
InChIKeyCDEVGNFWOMIYFZ-FHZUCYEKSA-N
XLogP6.01
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 56.01
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

methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66952056
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949009
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
CID 66944012
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66946680
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
CID 66951079
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
CID 66946031
2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate
CID 66944875
2-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate
CID 66945840
2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate
CID 66945862
methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-pentoxycarbonyloxyethylamino)propanoate
CID 66946652
1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
CID 66951238
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid
CID 66944395

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate?
The IUPAC name of 1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate (CID 66951366) is 1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate.
What is the SMILES notation for 1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate?
The canonical SMILES for 1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate is CCC(C)(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OC(C)(C)CC.
What is the InChIKey of 1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate?
The InChIKey is CDEVGNFWOMIYFZ-FHZUCYEKSA-N. The full InChI is InChI=1S/C32H43NO10/c1-9-31(4,5)42-29(36)40-25-17-16-22(19-26(25)41-30(37)43-32(6,7)10-2)18-24(28(35)38-8)33-20-21(3)39-27(34)23-14-12-11-13-15-23/h11-17,19,21,24,33H,9-10,18,20H2,1-8H3/t21?,24-/m0/s1.
What are the key properties of 1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate?
1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate has a molecular weight of 601.69 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl benzoate is sourced from PubChem (CID 66951366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).