[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate

C29H37NO8 — CID 25065635

IUPAC[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate
SMILESC[C@@H](COC(=O)c1ccccc1)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C29H37NO8/c1-18(17-35-24(31)20-11-9-8-10-12-20)36-25(32)21(30)15-19-13-14-22(37-26(33)28(2,3)4)23(16-19)38-27(34)29(5,6)7/h8-14,16,18,21H,15,17,30H2,1-7H3/t18-,21-/m0/s1
InChIKeyXIUDAZPDKRFPSF-RXVVDRJESA-N
MW527.61 g/mol
LogP4.25
Rot. Bonds9

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

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate (PubChem CID 25065635) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate
PubChem CID25065635
Molecular FormulaC29H37NO8
Molecular Weight527.61 g/mol
Exact Mass527.25
IUPAC Name[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate
SMILESC[C@@H](COC(=O)c1ccccc1)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C29H37NO8/c1-18(17-35-24(31)20-11-9-8-10-12-20)36-25(32)21(30)15-19-13-14-22(37-26(33)28(2,3)4)23(16-19)38-27(34)29(5,6)7/h8-14,16,18,21H,15,17,30H2,1-7H3/t18-,21-/m0/s1
InChIKeyXIUDAZPDKRFPSF-RXVVDRJESA-N
XLogP4.25
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate
CID 90934651
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 2,3-dimethylbutanoate
CID 90937925
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-propoxycarbonyloxypropan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 90684608
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91188202
[(2S)-2-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxypropyl] 2,2-dimethylpropanoate
CID 91235388
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 3,3-dimethylbutanoate
CID 91139064
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91346251
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] 4-methylpentanoate
CID 91246591
[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90825470
[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
CID 91325742
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxybutan-2-yl] benzoate
CID 90711620
[4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 66944567

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate?
The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate (CID 25065635) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate.
What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate?
The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate is C[C@@H](COC(=O)c1ccccc1)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.
What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate?
The InChIKey is XIUDAZPDKRFPSF-RXVVDRJESA-N. The full InChI is InChI=1S/C29H37NO8/c1-18(17-35-24(31)20-11-9-8-10-12-20)36-25(32)21(30)15-19-13-14-22(37-26(33)28(2,3)4)23(16-19)38-27(34)29(5,6)7/h8-14,16,18,21H,15,17,30H2,1-7H3/t18-,21-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate?
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate has a molecular weight of 527.61 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate is sourced from PubChem (CID 25065635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).