3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid

C18H25NO5 — CID 119348424

IUPAC3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-4-11-24-14-7-5-13(6-8-14)15(20)9-10-16(21)19-17(12(2)3)18(22)23/h5-8,12,17H,4,9-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyDNSFSJAMUFCBBQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.66
Rot. Bonds10

About 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid

3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid (PubChem CID 119348424) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
PubChem CID119348424
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
SMILESCCCOc1ccc(C(=O)CCC(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-4-11-24-14-7-5-13(6-8-14)15(20)9-10-16(21)19-17(12(2)3)18(22)23/h5-8,12,17H,4,9-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyDNSFSJAMUFCBBQ-UHFFFAOYSA-N
XLogP2.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid with MolForge

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Related Compounds

N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
(2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 7832306
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136509
4-oxo-4-(4-propoxyphenyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 41041234
(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 92925778
2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid
CID 3516328
(2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid
CID 7126466
N-benzyl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 7779404
4-oxo-4-(4-propoxyphenyl)-N-[1-(3-sulfamoylphenyl)ethyl]butanamide
CID 55396046
(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119363891
N-(3-hydroxypropyl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78796002

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid (CID 119348424) is 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid is CCCOc1ccc(C(=O)CCC(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid?
The InChIKey is DNSFSJAMUFCBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-4-11-24-14-7-5-13(6-8-14)15(20)9-10-16(21)19-17(12(2)3)18(22)23/h5-8,12,17H,4,9-11H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid?
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid is sourced from PubChem (CID 119348424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).