3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid

C17H25NO4 — CID 119189983

IUPAC3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
SMILESCOc1cccc(CCC(=O)N(CCC(=O)O)CC(C)C)c1
InChIInChI=1S/C17H25NO4/c1-13(2)12-18(10-9-17(20)21)16(19)8-7-14-5-4-6-15(11-14)22-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,20,21)
InChIKeyTYCZKPUOSLCOTF-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.59
Rot. Bonds9

About 3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid

3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 119189983) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
PubChem CID119189983
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
SMILESCOc1cccc(CCC(=O)N(CCC(=O)O)CC(C)C)c1
InChIInChI=1S/C17H25NO4/c1-13(2)12-18(10-9-17(20)21)16(19)8-7-14-5-4-6-15(11-14)22-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,20,21)
InChIKeyTYCZKPUOSLCOTF-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190391
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid
CID 62827595
N-(2-methoxyethyl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 78853346
3-[ethyl-[2-(3-methoxyphenyl)ethylcarbamoyl]amino]propanoic acid
CID 107843104
2-[(4-chlorophenyl)methyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 119193500
3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190073
2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid
CID 120517155
3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119189919
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid (CID 119189983) is 3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid is COc1cccc(CCC(=O)N(CCC(=O)O)CC(C)C)c1.
What is the InChIKey of 3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid?
The InChIKey is TYCZKPUOSLCOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-13(2)12-18(10-9-17(20)21)16(19)8-7-14-5-4-6-15(11-14)22-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid?
3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119189983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).