3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid

C17H25NO3 — CID 82326079

IUPAC3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(=O)CCCc1ccc(C)cc1
InChIInChI=1S/C17H25NO3/c1-3-12-18(13-11-17(20)21)16(19)6-4-5-15-9-7-14(2)8-10-15/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)
InChIKeyKDSRRZPJQSPZPU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.03
Rot. Bonds9

About 3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid

3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid (PubChem CID 82326079) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
PubChem CID82326079
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)C(=O)CCCc1ccc(C)cc1
InChIInChI=1S/C17H25NO3/c1-3-12-18(13-11-17(20)21)16(19)6-4-5-15-9-7-14(2)8-10-15/h7-10H,3-6,11-13H2,1-2H3,(H,20,21)
InChIKeyKDSRRZPJQSPZPU-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 82325805
N-(2-hydroxyethyl)-3-(4-methylphenyl)-N-propylpropanamide
CID 60702090
3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82323385
4-(4-fluorophenyl)-N,N-dipropylbutanamide
CID 110297678
N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide
CID 80661193
3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
CID 82325601
N-(2-bromoethyl)-4-phenyl-N-propylbutanamide
CID 80660803
3-[butanoyl(2-phenylethyl)amino]propanoic acid
CID 82323377
10-(4-methylphenyl)decanoic acid
CID 54262490
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;N-(hydroxymethyl)-4-(4-methylphenyl)-N-propylbutanamide
CID 90725463

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid?
The IUPAC name of 3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid (CID 82326079) is 3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid.
What is the SMILES notation for 3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid?
The canonical SMILES for 3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid is CCCN(CCC(=O)O)C(=O)CCCc1ccc(C)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid?
The InChIKey is KDSRRZPJQSPZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-12-18(13-11-17(20)21)16(19)6-4-5-15-9-7-14(2)8-10-15/h7-10H,3-6,11-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid?
3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid is sourced from PubChem (CID 82326079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).