3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid

C12H14INO5 — CID 119177603

IUPAC3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(I)c(C(=O)NCCC(=O)O)cc1OC
InChIInChI=1S/C12H14INO5/c1-18-9-5-7(8(13)6-10(9)19-2)12(17)14-4-3-11(15)16/h5-6H,3-4H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyFJHWUGKPWTUSRJ-UHFFFAOYSA-N
MW379.15 g/mol
LogP1.51
Rot. Bonds6

About 3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid

3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid (PubChem CID 119177603) has the molecular formula C12H14INO5 and a molecular weight of 379.15 g/mol. Its IUPAC name is 3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid
PubChem CID119177603
Molecular FormulaC12H14INO5
Molecular Weight379.15 g/mol
Exact Mass378.99
IUPAC Name3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid
SMILESCOc1cc(I)c(C(=O)NCCC(=O)O)cc1OC
InChIInChI=1S/C12H14INO5/c1-18-9-5-7(8(13)6-10(9)19-2)12(17)14-4-3-11(15)16/h5-6H,3-4H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyFJHWUGKPWTUSRJ-UHFFFAOYSA-N
XLogP1.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 28831828
3-[(2-methoxybenzoyl)amino]propanoic acid
CID 67981005
4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid
CID 98023407
N-(2-amino-2-methylpropyl)-2-iodo-4,5-dimethoxybenzamide;hydrochloride
CID 119629327
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
3-[(4-fluoro-2-iodobenzoyl)amino]propanoic acid
CID 115596361
N-[(2R)-2-(ethylamino)propyl]-2-iodo-4,5-dimethoxybenzamide;hydrochloride
CID 120653648
2,4,5-trimethoxy-N-propylbenzamide
CID 32736700
3-[(4-hydroxy-3-methoxybenzoyl)amino]propanoic acid
CID 68549525
5-chloro-N-(2-hydroxyethyl)-4-iodo-2-methoxybenzamide
CID 43419592
N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trimethoxybenzamide
CID 76948222
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-iodo-4,5-dimethoxybenzamide
CID 60622965

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid (CID 119177603) is 3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid is COc1cc(I)c(C(=O)NCCC(=O)O)cc1OC.
What is the InChIKey of 3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid?
The InChIKey is FJHWUGKPWTUSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO5/c1-18-9-5-7(8(13)6-10(9)19-2)12(17)14-4-3-11(15)16/h5-6H,3-4H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid?
3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid has a molecular weight of 379.15 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 119177603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).