2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid

C17H23NO5 — CID 108795992

IUPAC2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H23NO5/c1-10(2)16(17(21)22)18-15(20)8-6-13(19)12-9-11(3)5-7-14(12)23-4/h5,7,9-10,16H,6,8H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyUTURYGYJLLWJKW-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.19
Rot. Bonds8

About 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 108795992) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID108795992
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H23NO5/c1-10(2)16(17(21)22)18-15(20)8-6-13(19)12-9-11(3)5-7-14(12)23-4/h5,7,9-10,16H,6,8H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyUTURYGYJLLWJKW-UHFFFAOYSA-N
XLogP2.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119359794
(2R)-2-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 79010669
3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 108796062
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
N-[1-(4-ethylphenyl)ethyl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108796001
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 108795993
N-cyclopropyl-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18105952
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 108796059
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
4-(2-methoxy-5-methylphenyl)-N-[4-(2-methylpropylsulfamoyl)phenyl]-4-oxobutanamide
CID 108807460
3-methoxy-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 62796966

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 108795992) is 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid is COc1ccc(C)cc1C(=O)CCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is UTURYGYJLLWJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-10(2)16(17(21)22)18-15(20)8-6-13(19)12-9-11(3)5-7-14(12)23-4/h5,7,9-10,16H,6,8H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid?
2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108795992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).