[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate

C25H37NO8 — CID 66950946

IUPAC[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(C)=O)cc1OC(=O)CCCC
InChIInChI=1S/C25H37NO8/c1-6-8-10-23(28)33-21-13-12-19(15-22(21)34-24(29)11-9-7-2)14-20(26)25(30)32-17(4)16(3)31-18(5)27/h12-13,15-17,20H,6-11,14,26H2,1-5H3/t16?,17-,20-/m0/s1
InChIKeyZMVNGMAAEGVFER-IZVBFETMSA-N
MW479.57 g/mol
LogP3.63
Rot. Bonds14

About [4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate

[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate (PubChem CID 66950946) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is [4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate.

Molecular Properties

Compound Name[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
PubChem CID66950946
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(C)=O)cc1OC(=O)CCCC
InChIInChI=1S/C25H37NO8/c1-6-8-10-23(28)33-21-13-12-19(15-22(21)34-24(29)11-9-7-2)14-20(26)25(30)32-17(4)16(3)31-18(5)27/h12-13,15-17,20H,6-11,14,26H2,1-5H3/t16?,17-,20-/m0/s1
InChIKeyZMVNGMAAEGVFER-IZVBFETMSA-N
XLogP3.63
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.63
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

[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentanoyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91126721
[4-[(2S)-2-amino-3-oxo-3-propan-2-yloxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 85471444
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 91302426
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-propanoyloxybutan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91281234
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91151456
[(3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,2-dimethylbutanoate
CID 66946147
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90973070
[(2S,3S)-3-acetyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
CID 91280290
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90911495
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950973
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 91233805
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66950024

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
The IUPAC name of [4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate (CID 66950946) is [4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate.
What is the SMILES notation for [4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
The canonical SMILES for [4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate is CCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(C)=O)cc1OC(=O)CCCC.
What is the InChIKey of [4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
The InChIKey is ZMVNGMAAEGVFER-IZVBFETMSA-N. The full InChI is InChI=1S/C25H37NO8/c1-6-8-10-23(28)33-21-13-12-19(15-22(21)34-24(29)11-9-7-2)14-20(26)25(30)32-17(4)16(3)31-18(5)27/h12-13,15-17,20H,6-11,14,26H2,1-5H3/t16?,17-,20-/m0/s1.
What are the key properties of [4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate?
[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate has a molecular weight of 479.57 g/mol, XLogP of 3.63, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate is sourced from PubChem (CID 66950946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).