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

C16H21NO5 — CID 108795993

IUPAC4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)NCCCC(=O)O
InChIInChI=1S/C16H21NO5/c1-11-5-7-14(22-2)12(10-11)13(18)6-8-15(19)17-9-3-4-16(20)21/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyBAZSQSCJQDDWBD-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.95
Rot. Bonds9

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

4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 108795993) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
PubChem CID108795993
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
SMILESCOc1ccc(C)cc1C(=O)CCC(=O)NCCCC(=O)O
InChIInChI=1S/C16H21NO5/c1-11-5-7-14(22-2)12(10-11)13(18)6-8-15(19)17-9-3-4-16(20)21/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyBAZSQSCJQDDWBD-UHFFFAOYSA-N
XLogP1.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108795981
N-[2-(diethylamino)ethyl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108796041
N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18104964
N-[2-(4-chlorophenyl)ethyl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 2608525
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
N-cyclopropyl-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18105952
1-(2-methoxy-5-methylphenyl)pentane-1,4-dione
CID 94682943
2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 108795992
3-[3-(2-methoxy-4-methylphenyl)propanoylamino]propanoic acid
CID 110835616
4-(2-methoxy-5-methylphenyl)-4-oxo-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 108796059
N-[2-(1H-indol-3-yl)ethyl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18107803
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid (CID 108795993) is 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid is COc1ccc(C)cc1C(=O)CCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is BAZSQSCJQDDWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11-5-7-14(22-2)12(10-11)13(18)6-8-15(19)17-9-3-4-16(20)21/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid?
4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 108795993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).