(2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid

C22H34N2O5 — CID 166514160

IUPAC(2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)Nc1cccc(C(O)CCCN2CCOCC2)c1)C(=O)O
InChIInChI=1S/C22H34N2O5/c1-22(2,3)18(21(27)28)15-20(26)23-17-7-4-6-16(14-17)19(25)8-5-9-24-10-12-29-13-11-24/h4,6-7,14,18-19,25H,5,8-13,15H2,1-3H3,(H,23,26)(H,27,28)/t18-,19?/m0/s1
InChIKeyCYGBCOJXCZDVEU-OYKVQYDMSA-N
MW406.52 g/mol
LogP2.91
Rot. Bonds9

About (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid

(2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid (PubChem CID 166514160) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid
PubChem CID166514160
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name(2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)Nc1cccc(C(O)CCCN2CCOCC2)c1)C(=O)O
InChIInChI=1S/C22H34N2O5/c1-22(2,3)18(21(27)28)15-20(26)23-17-7-4-6-16(14-17)19(25)8-5-9-24-10-12-29-13-11-24/h4,6-7,14,18-19,25H,5,8-13,15H2,1-3H3,(H,23,26)(H,27,28)/t18-,19?/m0/s1
InChIKeyCYGBCOJXCZDVEU-OYKVQYDMSA-N
XLogP2.91
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 1277380
3,3-dimethyl-N-[3-(3-morpholin-4-ylpropoxy)phenyl]butanamide
CID 25015202
3-amino-N-[3-(1-morpholin-4-ylethyl)phenyl]butanamide
CID 119878448
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
3-amino-N-[3-(1-morpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
CID 119878447
1-[3-(1-aminoethyl)phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 61339652
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
tert-butyl N-[3-(2-morpholin-4-ylethyl)phenyl]carbamate
CID 59777100
methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 69026659
1-[4-hydroxy-4-[3-(sulfamoylamino)phenyl]butyl]azepane
CID 70411804

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid (CID 166514160) is (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](CC(=O)Nc1cccc(C(O)CCCN2CCOCC2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid?
The InChIKey is CYGBCOJXCZDVEU-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-22(2,3)18(21(27)28)15-20(26)23-17-7-4-6-16(14-17)19(25)8-5-9-24-10-12-29-13-11-24/h4,6-7,14,18-19,25H,5,8-13,15H2,1-3H3,(H,23,26)(H,27,28)/t18-,19?/m0/s1.
What are the key properties of (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid?
(2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid has a molecular weight of 406.52 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[3-(1-hydroxy-4-morpholin-4-ylbutyl)anilino]-2-oxoethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 166514160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).