[(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate

C30H47NO10 — CID 90735004

IUPAC[(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate
SMILESCCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)CC(C)(C)C)cc1OC(=O)OCCCCC
InChIInChI=1S/C30H47NO10/c1-7-9-11-15-36-28(34)40-24-14-13-22(18-25(24)41-29(35)37-16-12-10-8-2)17-23(31)27(33)39-21(3)20-38-26(32)19-30(4,5)6/h13-14,18,21,23H,7-12,15-17,19-20,31H2,1-6H3/t21-,23-/m0/s1
InChIKeyPQRVIFKWTRIARI-GMAHTHKFSA-N
MW581.70 g/mol
LogP5.88
Rot. Bonds17

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

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate (PubChem CID 90735004) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate
PubChem CID90735004
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate
SMILESCCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)CC(C)(C)C)cc1OC(=O)OCCCCC
InChIInChI=1S/C30H47NO10/c1-7-9-11-15-36-28(34)40-24-14-13-22(18-25(24)41-29(35)37-16-12-10-8-2)17-23(31)27(33)39-21(3)20-38-26(32)19-30(4,5)6/h13-14,18,21,23H,7-12,15-17,19-20,31H2,1-6H3/t21-,23-/m0/s1
InChIKeyPQRVIFKWTRIARI-GMAHTHKFSA-N
XLogP5.88
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.88
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'}

Analyze [(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

[(2S)-1-propoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91454519
[4-[(2S)-2-amino-3-[(2S)-2-butoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91021197
[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 66944494
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-pentoxycarbonyloxypropan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91371308
[(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(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] hexanoate
CID 90796461
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoate
CID 91045691
[4-[(2S)-2-amino-3-[(2S,3S)-3-butoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91567111
[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 90782943
[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 66947431
[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91280290
[(2S)-1-butoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91367679

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate?
The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate (CID 90735004) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate?
The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate is CCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)CC(C)(C)C)cc1OC(=O)OCCCCC.
What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate?
The InChIKey is PQRVIFKWTRIARI-GMAHTHKFSA-N. The full InChI is InChI=1S/C30H47NO10/c1-7-9-11-15-36-28(34)40-24-14-13-22(18-25(24)41-29(35)37-16-12-10-8-2)17-23(31)27(33)39-21(3)20-38-26(32)19-30(4,5)6/h13-14,18,21,23H,7-12,15-17,19-20,31H2,1-6H3/t21-,23-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate?
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate has a molecular weight of 581.70 g/mol, XLogP of 5.88, 17 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(pentoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 90735004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).