(2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid

C26H39NO8 — CID 66945110

IUPAC(2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
SMILESCCC(C)(C)C(=O)Oc1ccc(C[C@](NC(C)C)(OC(C)=O)C(=O)O)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C26H39NO8/c1-10-24(6,7)22(31)33-19-13-12-18(14-20(19)34-23(32)25(8,9)11-2)15-26(21(29)30,27-16(3)4)35-17(5)28/h12-14,16,27H,10-11,15H2,1-9H3,(H,29,30)/t26-/m0/s1
InChIKeyJPMDIJYKPOHJLV-SANMLTNESA-N
MW493.60 g/mol
LogP4.25
Rot. Bonds12

About (2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid

(2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid (PubChem CID 66945110) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
PubChem CID66945110
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name(2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
SMILESCCC(C)(C)C(=O)Oc1ccc(C[C@](NC(C)C)(OC(C)=O)C(=O)O)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C26H39NO8/c1-10-24(6,7)22(31)33-19-13-12-18(14-20(19)34-23(32)25(8,9)11-2)15-26(21(29)30,27-16(3)4)35-17(5)28/h12-14,16,27H,10-11,15H2,1-9H3,(H,29,30)/t26-/m0/s1
InChIKeyJPMDIJYKPOHJLV-SANMLTNESA-N
XLogP4.25
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetyloxy-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 66942612
(2S)-2-acetyloxy-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 66942361
(2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
CID 66951460
(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-methoxycarbonyloxy-2-(propan-2-ylamino)propanoic acid
CID 66942908
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66943101
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
CID 66947578
(2S)-3-(3,4-diacetyloxyphenyl)-2-(3-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66946062
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
CID 66948420
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66947733
(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66943830
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66946651
(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid
CID 66946573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of (2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid (CID 66945110) is (2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid is CCC(C)(C)C(=O)Oc1ccc(C[C@](NC(C)C)(OC(C)=O)C(=O)O)cc1OC(=O)C(C)(C)CC.
What is the InChIKey of (2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid?
The InChIKey is JPMDIJYKPOHJLV-SANMLTNESA-N. The full InChI is InChI=1S/C26H39NO8/c1-10-24(6,7)22(31)33-19-13-12-18(14-20(19)34-23(32)25(8,9)11-2)15-26(21(29)30,27-16(3)4)35-17(5)28/h12-14,16,27H,10-11,15H2,1-9H3,(H,29,30)/t26-/m0/s1.
What are the key properties of (2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid?
(2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid has a molecular weight of 493.60 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66945110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).