[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate

C32H43NO11 — CID 90794342

IUPAC[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
SMILESCCCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)OC(C)CCC
InChIInChI=1S/C32H43NO11/c1-7-12-20(3)38-30(35)43-27-17-16-24(19-28(27)44-31(36)39-21(4)13-8-2)18-26(33)29(34)40-22(5)23(6)41-32(37)42-25-14-10-9-11-15-25/h9-11,14-17,19-23,26H,7-8,12-13,18,33H2,1-6H3/t20?,21?,22-,23-,26-/m0/s1
InChIKeyOQMIKWYLUANUKD-TZGMYHRMSA-N
MW617.69 g/mol
LogP6.50
Rot. Bonds15

About [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate

[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 90794342) has the molecular formula C32H43NO11 and a molecular weight of 617.69 g/mol. Its IUPAC name is [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
PubChem CID90794342
Molecular FormulaC32H43NO11
Molecular Weight617.69 g/mol
Exact Mass617.28
IUPAC Name[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
SMILESCCCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)OC(C)CCC
InChIInChI=1S/C32H43NO11/c1-7-12-20(3)38-30(35)43-27-17-16-24(19-28(27)44-31(36)39-21(4)13-8-2)18-26(33)29(34)40-22(5)23(6)41-32(37)42-25-14-10-9-11-15-25/h9-11,14-17,19-23,26H,7-8,12-13,18,33H2,1-6H3/t20?,21?,22-,23-,26-/m0/s1
InChIKeyOQMIKWYLUANUKD-TZGMYHRMSA-N
XLogP6.50
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90937282
[(2S,3S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90773664
[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91203159
[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90953711
[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90798955
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91151456
[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91361730
1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate
CID 66945166
[(2S)-1-pentan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91266919
[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25054341
[(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-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 90970401

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate (CID 90794342) is [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate is CCCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)OC(C)CCC.
What is the InChIKey of [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate?
The InChIKey is OQMIKWYLUANUKD-TZGMYHRMSA-N. The full InChI is InChI=1S/C32H43NO11/c1-7-12-20(3)38-30(35)43-27-17-16-24(19-28(27)44-31(36)39-21(4)13-8-2)18-26(33)29(34)40-22(5)23(6)41-32(37)42-25-14-10-9-11-15-25/h9-11,14-17,19-23,26H,7-8,12-13,18,33H2,1-6H3/t20?,21?,22-,23-,26-/m0/s1.
What are the key properties of [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate?
[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 617.69 g/mol, XLogP of 6.50, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 90794342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).