[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate

C26H39NO9 — CID 91076820

IUPAC[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC)cc1OC(=O)C(C)CCC
InChIInChI=1S/C26H39NO9/c1-7-9-16(3)23(28)35-21-12-11-19(14-22(21)36-24(29)17(4)10-8-2)13-20(27)25(30)33-15-18(5)34-26(31)32-6/h11-12,14,16-18,20H,7-10,13,15,27H2,1-6H3/t16?,17?,18-,20-/m0/s1
InChIKeyDQRQPQUDJGHHMF-BZWMRVRASA-N
MW509.60 g/mol
LogP3.95
Rot. Bonds14

About [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate

[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (PubChem CID 91076820) has the molecular formula C26H39NO9 and a molecular weight of 509.60 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
PubChem CID91076820
Molecular FormulaC26H39NO9
Molecular Weight509.60 g/mol
Exact Mass509.26
IUPAC Name[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC)cc1OC(=O)C(C)CCC
InChIInChI=1S/C26H39NO9/c1-7-9-16(3)23(28)35-21-12-11-19(14-22(21)36-24(29)17(4)10-8-2)13-20(27)25(30)33-15-18(5)34-26(31)32-6/h11-12,14,16-18,20H,7-10,13,15,27H2,1-6H3/t16?,17?,18-,20-/m0/s1
InChIKeyDQRQPQUDJGHHMF-BZWMRVRASA-N
XLogP3.95
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91540477
[(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91070250
[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 91143473
[(2S)-2-propoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 91574935
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91201226
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 90970401
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90766136
[4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66951560
[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91343084
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91418691
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
CID 91353554
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91323449

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?
The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (CID 91076820) is [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate is CCCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC)cc1OC(=O)C(C)CCC.
What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?
The InChIKey is DQRQPQUDJGHHMF-BZWMRVRASA-N. The full InChI is InChI=1S/C26H39NO9/c1-7-9-16(3)23(28)35-21-12-11-19(14-22(21)36-24(29)17(4)10-8-2)13-20(27)25(30)33-15-18(5)34-26(31)32-6/h11-12,14,16-18,20H,7-10,13,15,27H2,1-6H3/t16?,17?,18-,20-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?
[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate has a molecular weight of 509.60 g/mol, XLogP of 3.95, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate is sourced from PubChem (CID 91076820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).