(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid

C26H39NO8 — CID 66944489

IUPAC(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
SMILESCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)(C)CC)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C26H39NO8/c1-7-10-22(28)34-20-13-12-18(15-21(20)35-23(29)11-8-2)14-19(24(30)31)27-16-17(4)33-25(32)26(5,6)9-3/h12-13,15,17,19,27H,7-11,14,16H2,1-6H3,(H,30,31)/t17?,19-/m0/s1
InChIKeyZLXLOBDWXFMYSS-NNBQYGFHSA-N
MW493.60 g/mol
LogP4.05
Rot. Bonds15

About (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid

(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid (PubChem CID 66944489) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
PubChem CID66944489
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
SMILESCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)(C)CC)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C26H39NO8/c1-7-10-22(28)34-20-13-12-18(15-21(20)35-23(29)11-8-2)14-19(24(30)31)27-16-17(4)33-25(32)26(5,6)9-3/h12-13,15,17,19,27H,7-11,14,16H2,1-6H3,(H,30,31)/t17?,19-/m0/s1
InChIKeyZLXLOBDWXFMYSS-NNBQYGFHSA-N
XLogP4.05
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66945891
(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66945363
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66948941
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid
CID 66947055
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
CID 66943917
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943585
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66946680
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid
CID 66949275
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid
CID 66947020
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949009
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid?
The IUPAC name of (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid (CID 66944489) is (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid is CCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)(C)CC)C(=O)O)cc1OC(=O)CCC.
What is the InChIKey of (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid?
The InChIKey is ZLXLOBDWXFMYSS-NNBQYGFHSA-N. The full InChI is InChI=1S/C26H39NO8/c1-7-10-22(28)34-20-13-12-18(15-21(20)35-23(29)11-8-2)14-19(24(30)31)27-16-17(4)33-25(32)26(5,6)9-3/h12-13,15,17,19,27H,7-11,14,16H2,1-6H3,(H,30,31)/t17?,19-/m0/s1.
What are the key properties of (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid?
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid has a molecular weight of 493.60 g/mol, XLogP of 4.05, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(2,2-dimethylbutanoyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66944489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).