(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid

C26H39NO8 — CID 66949880

IUPAC(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
SMILESCCCC(=O)OC(C)CC(c1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C26H39NO8/c1-7-10-22(28)33-17(6)13-19(23(27)24(29)30)18-11-12-20(34-25(31)15(4)8-2)21(14-18)35-26(32)16(5)9-3/h11-12,14-17,19,23H,7-10,13,27H2,1-6H3,(H,29,30)/t15?,16?,17?,19?,23-/m0/s1
InChIKeyXPPOFLDILMUAHC-LCEZXJQUSA-N
MW493.60 g/mol
LogP4.21
Rot. Bonds14

About (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid (PubChem CID 66949880) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
PubChem CID66949880
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
SMILESCCCC(=O)OC(C)CC(c1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C26H39NO8/c1-7-10-22(28)33-17(6)13-19(23(27)24(29)30)18-11-12-20(34-25(31)15(4)8-2)21(14-18)35-26(32)16(5)9-3/h11-12,14-17,19,23H,7-10,13,27H2,1-6H3,(H,29,30)/t15?,16?,17?,19?,23-/m0/s1
InChIKeyXPPOFLDILMUAHC-LCEZXJQUSA-N
XLogP4.21
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.21
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-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66945883
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
CID 66950533
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-pentanoyloxyhexanoic acid
CID 66944700
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66944352
(2S)-2-amino-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-5-pentan-2-yloxycarbonyloxyhexanoic acid
CID 66944511
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid
CID 66944351
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949455
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947594
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947988
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66944383
(2S)-2-amino-5-butan-2-yloxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]hexanoic acid
CID 66948183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid (CID 66949880) is (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid is CCCC(=O)OC(C)CC(c1ccc(OC(=O)C(C)CC)c(OC(=O)C(C)CC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid?
The InChIKey is XPPOFLDILMUAHC-LCEZXJQUSA-N. The full InChI is InChI=1S/C26H39NO8/c1-7-10-22(28)33-17(6)13-19(23(27)24(29)30)18-11-12-20(34-25(31)15(4)8-2)21(14-18)35-26(32)16(5)9-3/h11-12,14-17,19,23H,7-10,13,27H2,1-6H3,(H,29,30)/t15?,16?,17?,19?,23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid?
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid has a molecular weight of 493.60 g/mol, XLogP of 4.21, 14 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-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid is sourced from PubChem (CID 66949880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).