(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid

C24H35NO8 — CID 66946343

IUPAC(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
SMILESCCC(=O)Oc1ccc(C(C(C)COC(=O)CC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C24H35NO8/c1-6-14(4)11-21(28)31-13-15(5)22(23(25)24(29)30)16-9-10-17(32-19(26)7-2)18(12-16)33-20(27)8-3/h9-10,12,14-15,22-23H,6-8,11,13,25H2,1-5H3,(H,29,30)/t14?,15?,22?,23-/m0/s1
InChIKeyGHQLYAUOZFFGDJ-UYDVTGPHSA-N
MW465.54 g/mol
LogP3.43
Rot. Bonds13

About (2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid

(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid (PubChem CID 66946343) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
PubChem CID66946343
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
SMILESCCC(=O)Oc1ccc(C(C(C)COC(=O)CC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C24H35NO8/c1-6-14(4)11-21(28)31-13-15(5)22(23(25)24(29)30)16-9-10-17(32-19(26)7-2)18(12-16)33-20(27)8-3/h9-10,12,14-15,22-23H,6-8,11,13,25H2,1-5H3,(H,29,30)/t14?,15?,22?,23-/m0/s1
InChIKeyGHQLYAUOZFFGDJ-UYDVTGPHSA-N
XLogP3.43
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66945549
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944512
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944811
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944960
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944627
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66943055
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66945450
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66943093
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66942475
(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
CID 66943039

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid (CID 66946343) is (2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid is CCC(=O)Oc1ccc(C(C(C)COC(=O)CC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CC.
What is the InChIKey of (2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid?
The InChIKey is GHQLYAUOZFFGDJ-UYDVTGPHSA-N. The full InChI is InChI=1S/C24H35NO8/c1-6-14(4)11-21(28)31-13-15(5)22(23(25)24(29)30)16-9-10-17(32-19(26)7-2)18(12-16)33-20(27)8-3/h9-10,12,14-15,22-23H,6-8,11,13,25H2,1-5H3,(H,29,30)/t14?,15?,22?,23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid?
(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid has a molecular weight of 465.54 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid is sourced from PubChem (CID 66946343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).