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

C32H43NO11 — CID 90953711

IUPAC[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
SMILESCCC(C)(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C32H43NO11/c1-9-31(5,6)43-29(36)41-25-17-16-22(19-26(25)42-30(37)44-32(7,8)10-2)18-24(33)27(34)38-20(3)21(4)39-28(35)40-23-14-12-11-13-15-23/h11-17,19-21,24H,9-10,18,33H2,1-8H3/t20-,21-,24-/m0/s1
InChIKeyWNTUYGWWGFOCSD-HFMPRLQTSA-N
MW617.69 g/mol
LogP6.50
Rot. Bonds13

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

[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 90953711) 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(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
PubChem CID90953711
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(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
SMILESCCC(C)(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)OC(C)(C)CC
InChIInChI=1S/C32H43NO11/c1-9-31(5,6)43-29(36)41-25-17-16-22(19-26(25)42-30(37)44-32(7,8)10-2)18-24(33)27(34)38-20(3)21(4)39-28(35)40-23-14-12-11-13-15-23/h11-17,19-21,24H,9-10,18,33H2,1-8H3/t20-,21-,24-/m0/s1
InChIKeyWNTUYGWWGFOCSD-HFMPRLQTSA-N
XLogP6.50
TPSA158.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
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)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 66949939
[4-[(2S)-2-amino-3-[(2S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 66946484
[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90794342
[(2S,3S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 90797510
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91519351
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91238642
[4-[(2S)-2-amino-3-[(2S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 66951404
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
CID 91186773
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate
CID 90711620
[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91379797
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91255623
[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25054341

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
The IUPAC name of [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (CID 90953711) is [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is CCC(C)(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)OC(C)(C)CC.
What is the InChIKey of [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
The InChIKey is WNTUYGWWGFOCSD-HFMPRLQTSA-N. The full InChI is InChI=1S/C32H43NO11/c1-9-31(5,6)43-29(36)41-25-17-16-22(19-26(25)42-30(37)44-32(7,8)10-2)18-24(33)27(34)38-20(3)21(4)39-28(35)40-23-14-12-11-13-15-23/h11-17,19-21,24H,9-10,18,33H2,1-8H3/t20-,21-,24-/m0/s1.
What are the key properties of [(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?
[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 617.69 g/mol, XLogP of 6.50, 13 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(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 90953711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).