[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate

C28H43NO8 — CID 66944833

IUPAC[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
SMILESCCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO8/c1-9-10-22(30)35-14-13-28(29,25(33)34-8)16-19-11-12-20(36-23(31)17-26(2,3)4)21(15-19)37-24(32)18-27(5,6)7/h11-12,15H,9-10,13-14,16-18,29H2,1-8H3/t28-/m1/s1
InChIKeyNOQYCEIJHJUIKC-MUUNZHRXSA-N
MW521.65 g/mol
LogP4.52
Rot. Bonds12

About [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate

[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (PubChem CID 66944833) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
PubChem CID66944833
Molecular FormulaC28H43NO8
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
SMILESCCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C28H43NO8/c1-9-10-22(30)35-14-13-28(29,25(33)34-8)16-19-11-12-20(36-23(31)17-26(2,3)4)21(15-19)37-24(32)18-27(5,6)7/h11-12,15H,9-10,13-14,16-18,29H2,1-8H3/t28-/m1/s1
InChIKeyNOQYCEIJHJUIKC-MUUNZHRXSA-N
XLogP4.52
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-3-amino-3-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,2-dimethylbutanoate
CID 66945269
methyl (2S)-2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66944289
[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944056
[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66942670
[(3S)-3-amino-3-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3,3-dimethylbutanoate
CID 66942551
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66946055
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-[(2S)-2-methylbutoxy]carbonyloxybutanoate
CID 66943243
methyl 2-amino-2-[[3,4-di(butanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
CID 77203288
[(3S)-3-amino-3-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 3-methylpentanoate
CID 66943676
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66946817
[(3S)-3-amino-3-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
CID 66947232

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (CID 66944833) is [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is CCCC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)OC.
What is the InChIKey of [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The InChIKey is NOQYCEIJHJUIKC-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H43NO8/c1-9-10-22(30)35-14-13-28(29,25(33)34-8)16-19-11-12-20(36-23(31)17-26(2,3)4)21(15-19)37-24(32)18-27(5,6)7/h11-12,15H,9-10,13-14,16-18,29H2,1-8H3/t28-/m1/s1.
What are the key properties of [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate has a molecular weight of 521.65 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 66944833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).