[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate

C26H39NO10 — CID 90876282

IUPAC[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)(C)CC)cc1OC(=O)OCCC
InChIInChI=1S/C26H39NO10/c1-7-12-32-24(30)36-20-11-10-18(15-21(20)37-25(31)33-13-8-2)14-19(27)22(28)34-16-17(4)35-23(29)26(5,6)9-3/h10-11,15,17,19H,7-9,12-14,16,27H2,1-6H3/t17-,19-/m0/s1
InChIKeyZOVOOSFTQMWKLW-HKUYNNGSSA-N
MW525.60 g/mol
LogP4.32
Rot. Bonds14

About [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate (PubChem CID 90876282) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
PubChem CID90876282
Molecular FormulaC26H39NO10
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)(C)CC)cc1OC(=O)OCCC
InChIInChI=1S/C26H39NO10/c1-7-12-32-24(30)36-20-11-10-18(15-21(20)37-25(31)33-13-8-2)14-19(27)22(28)34-16-17(4)35-23(29)26(5,6)9-3/h10-11,15,17,19H,7-9,12-14,16,27H2,1-6H3/t17-,19-/m0/s1
InChIKeyZOVOOSFTQMWKLW-HKUYNNGSSA-N
XLogP4.32
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 54.32
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

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate
CID 90832837
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate
CID 90892284
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
CID 91167511
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
CID 91381284
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91536820
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propoxycarbonyloxypropan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 90684608
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
CID 91230069
[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91454519
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91045691
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-propoxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91174178
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 90782943

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate (CID 90876282) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate is CCCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)(C)CC)cc1OC(=O)OCCC.
What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is ZOVOOSFTQMWKLW-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H39NO10/c1-7-12-32-24(30)36-20-11-10-18(15-21(20)37-25(31)33-13-8-2)14-19(27)22(28)34-16-17(4)35-23(29)26(5,6)9-3/h10-11,15,17,19H,7-9,12-14,16,27H2,1-6H3/t17-,19-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate?
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 525.60 g/mol, XLogP of 4.32, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 90876282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).