2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid

C17H24N2O4 — CID 120541478

IUPAC2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
SMILESCCCNC(=O)CCC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-3-10-18-15(20)8-9-16(21)19-14-6-4-13(5-7-14)11-12(2)17(22)23/h4-7,12H,3,8-11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyWCWOTWKZLDFTNU-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.19
Rot. Bonds9

About 2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid

2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid (PubChem CID 120541478) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
PubChem CID120541478
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
SMILESCCCNC(=O)CCC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-3-10-18-15(20)8-9-16(21)19-14-6-4-13(5-7-14)11-12(2)17(22)23/h4-7,12H,3,8-11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyWCWOTWKZLDFTNU-UHFFFAOYSA-N
XLogP2.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690041
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid
CID 120541449
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690042
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid
CID 119220461
2-methyl-3-[4-[3-(1,3-thiazol-2-yl)propanoylamino]phenyl]propanoic acid
CID 120540728
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
CID 115164929
3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541285

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid (CID 120541478) is 2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid is CCCNC(=O)CCC(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid?
The InChIKey is WCWOTWKZLDFTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-10-18-15(20)8-9-16(21)19-14-6-4-13(5-7-14)11-12(2)17(22)23/h4-7,12H,3,8-11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid?
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120541478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).