5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid

C12H16N2O4 — CID 64660956

IUPAC5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-3-9(12(17)18)14(2)10-5-4-7(13)6-8(10)11(15)16/h4-6,9H,3,13H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyTWWXCXOBTIWKNC-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.27
Rot. Bonds5

About 5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid

5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid (PubChem CID 64660956) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
PubChem CID64660956
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
SMILESCCC(C(=O)O)N(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-3-9(12(17)18)14(2)10-5-4-7(13)6-8(10)11(15)16/h4-6,9H,3,13H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyTWWXCXOBTIWKNC-UHFFFAOYSA-N
XLogP1.27
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid
CID 115297308
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 61306086
5-amino-2-[ethyl(2-hydroxyethyl)amino]benzoic acid
CID 60989168
5-amino-2-(N-ethylanilino)benzoic acid
CID 54888269
2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
CID 103871049
2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid
CID 55182350
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
CID 62979618
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid (CID 64660956) is 5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid is CCC(C(=O)O)N(C)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid?
The InChIKey is TWWXCXOBTIWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-9(12(17)18)14(2)10-5-4-7(13)6-8(10)11(15)16/h4-6,9H,3,13H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid?
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid is sourced from PubChem (CID 64660956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).