5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid

C13H17NO4 — CID 117380953

IUPAC5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(N)CCC(=O)O)cc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-7-5-8(2)10(13(17)18)6-9(7)11(14)3-4-12(15)16/h5-6,11H,3-4,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBMLWUVMCPQGJPQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.87
Rot. Bonds5

About 5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid

5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid (PubChem CID 117380953) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid
PubChem CID117380953
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(N)CCC(=O)O)cc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-7-5-8(2)10(13(17)18)6-9(7)11(14)3-4-12(15)16/h5-6,11H,3-4,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBMLWUVMCPQGJPQ-UHFFFAOYSA-N
XLogP1.87
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-aminoethyl)-2,4-dimethylbenzoic acid
CID 55296170
5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid
CID 117380954
4-amino-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)butanoic acid
CID 117417725
4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid
CID 112519868
4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid
CID 117470600
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
CID 117385792
4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
CID 84800902

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid (CID 117380953) is 5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(N)CCC(=O)O)cc1C(=O)O.
What is the InChIKey of 5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid?
The InChIKey is BMLWUVMCPQGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-5-8(2)10(13(17)18)6-9(7)11(14)3-4-12(15)16/h5-6,11H,3-4,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid?
5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 117380953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).