3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid

C13H15NO5 — CID 82324586

IUPAC3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
SMILESCc1ccccc1C(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C13H15NO5/c1-9-4-2-3-5-10(9)13(19)14(8-12(17)18)7-6-11(15)16/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyPYNXQJBKAHDYRZ-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.00
Rot. Bonds6

About 3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid

3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid (PubChem CID 82324586) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
PubChem CID82324586
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
SMILESCc1ccccc1C(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C13H15NO5/c1-9-4-2-3-5-10(9)13(19)14(8-12(17)18)7-6-11(15)16/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyPYNXQJBKAHDYRZ-UHFFFAOYSA-N
XLogP1.00
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324584
3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid
CID 82324752
3-[carboxymethyl-(2-methoxybenzoyl)amino]propanoic acid
CID 82324907
2-[(2,3-dimethylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347338
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid
CID 82324641
2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid
CID 113263220
2-[2-carboxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324587
2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107981567
3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
CID 82325321
2-methyl-N,N-dipentylbenzamide
CID 4576290

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid (CID 82324586) is 3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid is Cc1ccccc1C(=O)N(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid?
The InChIKey is PYNXQJBKAHDYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-9-4-2-3-5-10(9)13(19)14(8-12(17)18)7-6-11(15)16/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid?
3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 82324586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).