[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate

C29H37NO9 — CID 90970401

IUPAC[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)C(C)CC
InChIInChI=1S/C29H37NO9/c1-6-18(3)26(31)38-24-14-13-21(16-25(24)39-27(32)19(4)7-2)15-23(30)28(33)35-17-20(5)36-29(34)37-22-11-9-8-10-12-22/h8-14,16,18-20,23H,6-7,15,17,30H2,1-5H3/t18?,19?,20-,23-/m0/s1
InChIKeyHGZKKQDYFGPBAR-NWEKGRFWSA-N
MW543.61 g/mol
LogP4.61
Rot. Bonds13

About [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (PubChem CID 90970401) has the molecular formula C29H37NO9 and a molecular weight of 543.61 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
PubChem CID90970401
Molecular FormulaC29H37NO9
Molecular Weight543.61 g/mol
Exact Mass543.25
IUPAC Name[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)C(C)CC
InChIInChI=1S/C29H37NO9/c1-6-18(3)26(31)38-24-14-13-21(16-25(24)39-27(32)19(4)7-2)15-23(30)28(33)35-17-20(5)36-29(34)37-22-11-9-8-10-12-22/h8-14,16,18-20,23H,6-7,15,17,30H2,1-5H3/t18?,19?,20-,23-/m0/s1
InChIKeyHGZKKQDYFGPBAR-NWEKGRFWSA-N
XLogP4.61
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 91325877
[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91361730
[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
CID 91325742
[(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
[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91076820
[(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91362159
[(2S)-2-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxypropyl] 2-methylbutanoate
CID 91040205
[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90808249
[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91331790
[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90794342
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90766136

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (CID 90970401) is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)C(C)CC.
What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
The InChIKey is HGZKKQDYFGPBAR-NWEKGRFWSA-N. The full InChI is InChI=1S/C29H37NO9/c1-6-18(3)26(31)38-24-14-13-21(16-25(24)39-27(32)19(4)7-2)15-23(30)28(33)35-17-20(5)36-29(34)37-22-11-9-8-10-12-22/h8-14,16,18-20,23H,6-7,15,17,30H2,1-5H3/t18?,19?,20-,23-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate has a molecular weight of 543.61 g/mol, XLogP of 4.61, 13 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-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate is sourced from PubChem (CID 90970401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).