2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid

C21H33NO5 — CID 175910083

IUPAC2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid
SMILESCNCC(O)c1ccc(C(C)(C(=O)O)C(C)C)c(C(C)(C(=O)O)C(C)C)c1
InChIInChI=1S/C21H33NO5/c1-12(2)20(5,18(24)25)15-9-8-14(17(23)11-22-7)10-16(15)21(6,13(3)4)19(26)27/h8-10,12-13,17,22-23H,11H2,1-7H3,(H,24,25)(H,26,27)
InChIKeyMHXVMJYVNYBIOK-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.94
Rot. Bonds9

About 2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid

2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid (PubChem CID 175910083) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid
PubChem CID175910083
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid
SMILESCNCC(O)c1ccc(C(C)(C(=O)O)C(C)C)c(C(C)(C(=O)O)C(C)C)c1
InChIInChI=1S/C21H33NO5/c1-12(2)20(5,18(24)25)15-9-8-14(17(23)11-22-7)10-16(15)21(6,13(3)4)19(26)27/h8-10,12-13,17,22-23H,11H2,1-7H3,(H,24,25)(H,26,27)
InChIKeyMHXVMJYVNYBIOK-UHFFFAOYSA-N
XLogP2.94
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid (CID 175910083) is 2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid is CNCC(O)c1ccc(C(C)(C(=O)O)C(C)C)c(C(C)(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid?
The InChIKey is MHXVMJYVNYBIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-12(2)20(5,18(24)25)15-9-8-14(17(23)11-22-7)10-16(15)21(6,13(3)4)19(26)27/h8-10,12-13,17,22-23H,11H2,1-7H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid?
2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid has a molecular weight of 379.50 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxy-3-methylbutan-2-yl)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 175910083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).