3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid

C13H15ClINO3 — CID 103790952

IUPAC3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cc(Cl)ccc1I
InChIInChI=1S/C13H15ClINO3/c1-3-16(7-8(2)13(18)19)12(17)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,18,19)
InChIKeyNSUFOGGMZHJNTC-UHFFFAOYSA-N
MW395.62 g/mol
LogP3.13
Rot. Bonds5

About 3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid

3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 103790952) has the molecular formula C13H15ClINO3 and a molecular weight of 395.62 g/mol. Its IUPAC name is 3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
PubChem CID103790952
Molecular FormulaC13H15ClINO3
Molecular Weight395.62 g/mol
Exact Mass394.98
IUPAC Name3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cc(Cl)ccc1I
InChIInChI=1S/C13H15ClINO3/c1-3-16(7-8(2)13(18)19)12(17)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,18,19)
InChIKeyNSUFOGGMZHJNTC-UHFFFAOYSA-N
XLogP3.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 53.13
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

3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62827749
3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62827019
N-(1-aminopropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide;hydrochloride
CID 119582463
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107729348
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
3-[1-(4-chlorophenyl)ethylcarbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853388
3-[(4-amino-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107207825
3-[ethyl-(2,4,6-trimethylbenzoyl)amino]-2-methylpropanoic acid
CID 62827542
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-chloro-2-iodo-N-methylbenzamide
CID 114030722
3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461817
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 54987417

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid (CID 103790952) is 3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1cc(Cl)ccc1I.
What is the InChIKey of 3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is NSUFOGGMZHJNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO3/c1-3-16(7-8(2)13(18)19)12(17)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid?
3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 395.62 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 103790952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).