[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate

C30H47NO9 — CID 66944056

IUPAC[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
SMILESCCCCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C30H47NO9/c1-9-10-11-15-37-27(35)38-16-14-30(31,26(34)36-8)18-21-12-13-22(39-24(32)19-28(2,3)4)23(17-21)40-25(33)20-29(5,6)7/h12-13,17H,9-11,14-16,18-20,31H2,1-8H3/t30-/m1/s1
InChIKeyNTQHSPWCPYZYFE-SSEXGKCCSA-N
MW565.70 g/mol
LogP5.52
Rot. Bonds14

About [4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate

[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (PubChem CID 66944056) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is [4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
PubChem CID66944056
Molecular FormulaC30H47NO9
Molecular Weight565.70 g/mol
Exact Mass565.33
IUPAC Name[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
SMILESCCCCCOC(=O)OCC[C@@](N)(Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C30H47NO9/c1-9-10-11-15-37-27(35)38-16-14-30(31,26(34)36-8)18-21-12-13-22(39-24(32)19-28(2,3)4)23(17-21)40-25(33)20-29(5,6)7/h12-13,17H,9-11,14-16,18-20,31H2,1-8H3/t30-/m1/s1
InChIKeyNTQHSPWCPYZYFE-SSEXGKCCSA-N
XLogP5.52
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxybutanoate
CID 66947717
[4-[(2S)-2-amino-4-butanoyloxy-2-methoxycarbonylbutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 66944833
[(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-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66947703
methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
CID 66947523
[(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-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
CID 66948674
methyl 2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 77203528
[4-[(2S)-2-amino-4-(3,3-dimethylbutanoyloxy)-2-methoxycarbonylbutyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66942670
methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxybutanoate
CID 66943425
methyl (2S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-propanoyloxybutanoate
CID 66945951
[4-[2-amino-2-methoxycarbonyl-4-(2-methylpropanoyloxy)butyl]-2-hexanoyloxyphenyl] hexanoate
CID 77204452

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (CID 66944056) is [4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is CCCCCOC(=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-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
The InChIKey is NTQHSPWCPYZYFE-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H47NO9/c1-9-10-11-15-37-27(35)38-16-14-30(31,26(34)36-8)18-21-12-13-22(39-24(32)19-28(2,3)4)23(17-21)40-25(33)20-29(5,6)7/h12-13,17H,9-11,14-16,18-20,31H2,1-8H3/t30-/m1/s1.
What are the key properties of [4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?
[4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate has a molecular weight of 565.70 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-2-methoxycarbonyl-4-pentoxycarbonyloxybutyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 66944056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).