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

C25H37NO10 — CID 90832837

IUPAC[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)(C)C)cc1OC(=O)OCCC
InChIInChI=1S/C25H37NO10/c1-7-11-31-23(29)35-19-10-9-17(14-20(19)36-24(30)32-12-8-2)13-18(26)21(27)33-15-16(3)34-22(28)25(4,5)6/h9-10,14,16,18H,7-8,11-13,15,26H2,1-6H3/t16-,18-/m0/s1
InChIKeyOTIYHKLXGLMPBG-WMZOPIPTSA-N
MW511.57 g/mol
LogP3.93
Rot. Bonds12

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

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 90832837) has the molecular formula C25H37NO10 and a molecular weight of 511.57 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate
PubChem CID90832837
Molecular FormulaC25H37NO10
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC Name[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate
SMILESCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)(C)C)cc1OC(=O)OCCC
InChIInChI=1S/C25H37NO10/c1-7-11-31-23(29)35-19-10-9-17(14-20(19)36-24(30)32-12-8-2)13-18(26)21(27)33-15-16(3)34-22(28)25(4,5)6/h9-10,14,16,18H,7-8,11-13,15,26H2,1-6H3/t16-,18-/m0/s1
InChIKeyOTIYHKLXGLMPBG-WMZOPIPTSA-N
XLogP3.93
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 53.93
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-dimethylbutanoate
CID 90876282
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propoxycarbonyloxypropan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 90684608
[(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-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91188202
[(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
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
CID 90937925
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2-methylpropanoate
CID 91315934

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-dimethylpropanoate?
The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate (CID 90832837) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate is CCCOC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)C(C)(C)C)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-dimethylpropanoate?
The InChIKey is OTIYHKLXGLMPBG-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H37NO10/c1-7-11-31-23(29)35-19-10-9-17(14-20(19)36-24(30)32-12-8-2)13-18(26)21(27)33-15-16(3)34-22(28)25(4,5)6/h9-10,14,16,18H,7-8,11-13,15,26H2,1-6H3/t16-,18-/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-dimethylpropanoate?
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 511.57 g/mol, XLogP of 3.93, 12 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-dimethylpropanoate is sourced from PubChem (CID 90832837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).