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

C13H15NO5 — CID 82324641

IUPAC3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid
SMILESCc1cccc(C(=O)N(CCC(=O)O)CC(=O)O)c1
InChIInChI=1S/C13H15NO5/c1-9-3-2-4-10(7-9)13(19)14(8-12(17)18)6-5-11(15)16/h2-4,7H,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOPZOHKFKZLCWFM-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.00
Rot. Bonds6

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

3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid (PubChem CID 82324641) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid
PubChem CID82324641
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid
SMILESCc1cccc(C(=O)N(CCC(=O)O)CC(=O)O)c1
InChIInChI=1S/C13H15NO5/c1-9-3-2-4-10(7-9)13(19)14(8-12(17)18)6-5-11(15)16/h2-4,7H,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOPZOHKFKZLCWFM-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

2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044
3-[cyclopropyl-(3-methylbenzoyl)amino]propanoic acid
CID 54926450
N,N-bis(2-hydroxyethyl)-3-methylbenzamide
CID 60653227
3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324586
2-(N-(3-methylbenzoyl)anilino)acetic acid
CID 28765017
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
3-[(3-carbamoylbenzoyl)-ethylamino]propanoic acid
CID 61006679
3-[(3-fluorobenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 82324807
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
3-methyl-N,N-di(undecyl)benzamide
CID 533252
2-[[3-(dimethylamino)benzoyl]-propylamino]acetic acid
CID 61012479

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid (CID 82324641) is 3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid is Cc1cccc(C(=O)N(CCC(=O)O)CC(=O)O)c1.
What is the InChIKey of 3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid?
The InChIKey is OPZOHKFKZLCWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-9-3-2-4-10(7-9)13(19)14(8-12(17)18)6-5-11(15)16/h2-4,7H,5-6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid?
3-[carboxymethyl-(3-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-(3-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 82324641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).