(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid

C24H35NO8 — CID 66947956

IUPAC(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid
SMILESCCC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C24H35NO8/c1-7-20(26)32-18-10-9-16(12-19(18)33-21(27)8-2)17(22(25)23(28)29)11-14(5)31-24(30)15(6)13(3)4/h9-10,12-15,17,22H,7-8,11,25H2,1-6H3,(H,28,29)/t14?,15?,17?,22-/m0/s1
InChIKeyKQXGYISPMUQXFY-OYNJSTQKSA-N
MW465.54 g/mol
LogP3.43
Rot. Bonds12

About (2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid

(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid (PubChem CID 66947956) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is (2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid
PubChem CID66947956
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid
SMILESCCC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C24H35NO8/c1-7-20(26)32-18-10-9-16(12-19(18)33-21(27)8-2)17(22(25)23(28)29)11-14(5)31-24(30)15(6)13(3)4/h9-10,12-15,17,22H,7-8,11,25H2,1-6H3,(H,28,29)/t14?,15?,17?,22-/m0/s1
InChIKeyKQXGYISPMUQXFY-OYNJSTQKSA-N
XLogP3.43
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.43
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-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid
CID 66947365
(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid
CID 66948754
(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
CID 66947456
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66945883
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66944383
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid
CID 66949641
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949455
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947988
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862
(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66945342
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
CID 66949880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid?
The IUPAC name of (2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid (CID 66947956) is (2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid is CCC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)CC.
What is the InChIKey of (2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid?
The InChIKey is KQXGYISPMUQXFY-OYNJSTQKSA-N. The full InChI is InChI=1S/C24H35NO8/c1-7-20(26)32-18-10-9-16(12-19(18)33-21(27)8-2)17(22(25)23(28)29)11-14(5)31-24(30)15(6)13(3)4/h9-10,12-15,17,22H,7-8,11,25H2,1-6H3,(H,28,29)/t14?,15?,17?,22-/m0/s1.
What are the key properties of (2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid?
(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid has a molecular weight of 465.54 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid is sourced from PubChem (CID 66947956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).