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

C29H45NO8 — CID 66947456

IUPAC(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
SMILESCC(CC(c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)[C@H](N)C(=O)O)OC(=O)C(C)(C)C
InChIInChI=1S/C29H45NO8/c1-15(2)18(6)26(33)37-22-12-11-20(14-23(22)38-27(34)19(7)16(3)4)21(24(30)25(31)32)13-17(5)36-28(35)29(8,9)10/h11-12,14-19,21,24H,13,30H2,1-10H3,(H,31,32)/t17?,18?,19?,21?,24-/m0/s1
InChIKeyJYCHPSXNUXCJBA-WXHVLAMRSA-N
MW535.68 g/mol
LogP4.95
Rot. Bonds12

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

(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid (PubChem CID 66947456) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
PubChem CID66947456
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
SMILESCC(CC(c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)[C@H](N)C(=O)O)OC(=O)C(C)(C)C
InChIInChI=1S/C29H45NO8/c1-15(2)18(6)26(33)37-22-12-11-20(14-23(22)38-27(34)19(7)16(3)4)21(24(30)25(31)32)13-17(5)36-28(35)29(8,9)10/h11-12,14-19,21,24H,13,30H2,1-10H3,(H,31,32)/t17?,18?,19?,21?,24-/m0/s1
InChIKeyJYCHPSXNUXCJBA-WXHVLAMRSA-N
XLogP4.95
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 54.95
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-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
CID 66950533
(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid
CID 66947956
(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(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)hexanoic acid
CID 66946733
(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(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947673
(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(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)hexanoic acid
CID 66948761
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid
CID 66943492
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66945598
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid (CID 66947456) is (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid is CC(CC(c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)[C@H](N)C(=O)O)OC(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid?
The InChIKey is JYCHPSXNUXCJBA-WXHVLAMRSA-N. The full InChI is InChI=1S/C29H45NO8/c1-15(2)18(6)26(33)37-22-12-11-20(14-23(22)38-27(34)19(7)16(3)4)21(24(30)25(31)32)13-17(5)36-28(35)29(8,9)10/h11-12,14-19,21,24H,13,30H2,1-10H3,(H,31,32)/t17?,18?,19?,21?,24-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid has a molecular weight of 535.68 g/mol, XLogP of 4.95, 12 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(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid is sourced from PubChem (CID 66947456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).