(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid

C22H31NO8 — CID 66947365

IUPAC(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid
SMILESCC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)C(C)C)[C@H](N)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C22H31NO8/c1-11(2)13(4)22(28)29-12(3)9-17(20(23)21(26)27)16-7-8-18(30-14(5)24)19(10-16)31-15(6)25/h7-8,10-13,17,20H,9,23H2,1-6H3,(H,26,27)/t12?,13?,17?,20-/m0/s1
InChIKeyQEVYHOZPUPQEPQ-SJIQTRCJSA-N
MW437.49 g/mol
LogP2.65
Rot. Bonds10

About (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid

(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid (PubChem CID 66947365) has the molecular formula C22H31NO8 and a molecular weight of 437.49 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid
PubChem CID66947365
Molecular FormulaC22H31NO8
Molecular Weight437.49 g/mol
Exact Mass437.20
IUPAC Name(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid
SMILESCC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)C(C)C)[C@H](N)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C22H31NO8/c1-11(2)13(4)22(28)29-12(3)9-17(20(23)21(26)27)16-7-8-18(30-14(5)24)19(10-16)31-15(6)25/h7-8,10-13,17,20H,9,23H2,1-6H3,(H,26,27)/t12?,13?,17?,20-/m0/s1
InChIKeyQEVYHOZPUPQEPQ-SJIQTRCJSA-N
XLogP2.65
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.65
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-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid
CID 66947956
(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-diacetyloxyphenyl)-5-(2-methylpentanoyloxy)hexanoic acid
CID 66947988
(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-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66945342
(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-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66945883
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-(2-methylbutanoyloxy)hexanoic acid
CID 66944351
(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66947551
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid (CID 66947365) is (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid is CC(=O)Oc1ccc(C(CC(C)OC(=O)C(C)C(C)C)[C@H](N)C(=O)O)cc1OC(C)=O.
What is the InChIKey of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid?
The InChIKey is QEVYHOZPUPQEPQ-SJIQTRCJSA-N. The full InChI is InChI=1S/C22H31NO8/c1-11(2)13(4)22(28)29-12(3)9-17(20(23)21(26)27)16-7-8-18(30-14(5)24)19(10-16)31-15(6)25/h7-8,10-13,17,20H,9,23H2,1-6H3,(H,26,27)/t12?,13?,17?,20-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid?
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid has a molecular weight of 437.49 g/mol, XLogP of 2.65, 10 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-diacetyloxyphenyl)-5-(2,3-dimethylbutanoyloxy)hexanoic acid is sourced from PubChem (CID 66947365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).