2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid

C13H16INO3 — CID 113263220

IUPAC2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cccc(C)c1I
InChIInChI=1S/C13H16INO3/c1-3-7-15(8-11(16)17)13(18)10-6-4-5-9(2)12(10)14/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyNTDPZOKZSZUFCP-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.54
Rot. Bonds5

About 2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid

2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid (PubChem CID 113263220) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid
PubChem CID113263220
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cccc(C)c1I
InChIInChI=1S/C13H16INO3/c1-3-7-15(8-11(16)17)13(18)10-6-4-5-9(2)12(10)14/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyNTDPZOKZSZUFCP-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324586
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
2-[(2-oxo-1H-pyridine-3-carbonyl)-propylamino]acetic acid
CID 54898998
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid
CID 54898475
2-[(2,6-difluorobenzoyl)-propylamino]acetic acid
CID 61011405
4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
CID 103790174
2-[(2-hydroxy-5-methylbenzoyl)-propylamino]acetic acid
CID 61011942
2-[(2-methylphenyl)methylcarbamoyl-propylamino]acetic acid
CID 54978487
2-[(2,3-dimethylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347338
2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107981567

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid (CID 113263220) is 2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1cccc(C)c1I.
What is the InChIKey of 2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid?
The InChIKey is NTDPZOKZSZUFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-3-7-15(8-11(16)17)13(18)10-6-4-5-9(2)12(10)14/h4-6H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid?
2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid has a molecular weight of 361.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid is sourced from PubChem (CID 113263220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).