(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid

C22H31NO11 — CID 66948761

IUPAC(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid
SMILESCOC(=O)Oc1ccc(C(CC(C)OC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC
InChIInChI=1S/C22H31NO11/c1-12(32-21(28)31-11-22(2,3)4)9-14(17(23)18(24)25)13-7-8-15(33-19(26)29-5)16(10-13)34-20(27)30-6/h7-8,10,12,14,17H,9,11,23H2,1-6H3,(H,24,25)/t12?,14?,17-/m0/s1
InChIKeyJJDTVQQUQFUGPU-AJUCZRQESA-N
MW485.49 g/mol
LogP3.45
Rot. Bonds9

About (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid (PubChem CID 66948761) has the molecular formula C22H31NO11 and a molecular weight of 485.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid
PubChem CID66948761
Molecular FormulaC22H31NO11
Molecular Weight485.49 g/mol
Exact Mass485.19
IUPAC Name(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid
SMILESCOC(=O)Oc1ccc(C(CC(C)OC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC
InChIInChI=1S/C22H31NO11/c1-12(32-21(28)31-11-22(2,3)4)9-14(17(23)18(24)25)13-7-8-15(33-19(26)29-5)16(10-13)34-20(27)30-6/h7-8,10,12,14,17H,9,11,23H2,1-6H3,(H,24,25)/t12?,14?,17-/m0/s1
InChIKeyJJDTVQQUQFUGPU-AJUCZRQESA-N
XLogP3.45
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid
CID 66943492
(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid
CID 66945448
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-ethoxycarbonyloxyhexanoic acid
CID 66950862
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)hexanoic acid
CID 66946733
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66943908
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
CID 66947036
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
CID 66947926
(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(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66943239
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-pentoxycarbonyloxyhexanoic acid
CID 66948910
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66944383
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid (CID 66948761) is (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid is COC(=O)Oc1ccc(C(CC(C)OC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid?
The InChIKey is JJDTVQQUQFUGPU-AJUCZRQESA-N. The full InChI is InChI=1S/C22H31NO11/c1-12(32-21(28)31-11-22(2,3)4)9-14(17(23)18(24)25)13-7-8-15(33-19(26)29-5)16(10-13)34-20(27)30-6/h7-8,10,12,14,17H,9,11,23H2,1-6H3,(H,24,25)/t12?,14?,17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid has a molecular weight of 485.49 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66948761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).