[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate

C28H43NO10 — CID 90796461

IUPAC[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1
InChIInChI=1S/C28H43NO10/c1-7-8-9-10-25(30)34-17-20(6)37-26(31)22(29)13-21-11-12-23(38-27(32)35-15-18(2)3)24(14-21)39-28(33)36-16-19(4)5/h11-12,14,18-20,22H,7-10,13,15-17,29H2,1-6H3/t20-,22-/m0/s1
InChIKeyDITSWCYNGMJJGQ-UNMCSNQZSA-N
MW553.65 g/mol
LogP4.95
Rot. Bonds16

About [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate (PubChem CID 90796461) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate
PubChem CID90796461
Molecular FormulaC28H43NO10
Molecular Weight553.65 g/mol
Exact Mass553.29
IUPAC Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1
InChIInChI=1S/C28H43NO10/c1-7-8-9-10-25(30)34-17-20(6)37-26(31)22(29)13-21-11-12-23(38-27(32)35-15-18(2)3)24(14-21)39-28(33)36-16-19(4)5/h11-12,14,18-20,22H,7-10,13,15-17,29H2,1-6H3/t20-,22-/m0/s1
InChIKeyDITSWCYNGMJJGQ-UNMCSNQZSA-N
XLogP4.95
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 91109516
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propanoyloxypropan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91490143
[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91157174
[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 90908921
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 90932195
[4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 66945604
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308
[(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-[(2S)-2-(2-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
CID 90901277
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate
CID 90735004
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 66944494

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate (CID 90796461) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate.
What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate is CCCCCC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1.
What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
The InChIKey is DITSWCYNGMJJGQ-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H43NO10/c1-7-8-9-10-25(30)34-17-20(6)37-26(31)22(29)13-21-11-12-23(38-27(32)35-15-18(2)3)24(14-21)39-28(33)36-16-19(4)5/h11-12,14,18-20,22H,7-10,13,15-17,29H2,1-6H3/t20-,22-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate?
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate has a molecular weight of 553.65 g/mol, XLogP of 4.95, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate is sourced from PubChem (CID 90796461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).