2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid

C13H16ClIN2O3 — CID 107605798

IUPAC2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C13H16ClIN2O3/c1-8(2)6-17(7-12(18)19)13(20)16-11-4-3-9(15)5-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyINRJJTJHDVDSEY-UHFFFAOYSA-N
MW410.64 g/mol
LogP3.52
Rot. Bonds5

About 2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid

2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 107605798) has the molecular formula C13H16ClIN2O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
PubChem CID107605798
Molecular FormulaC13H16ClIN2O3
Molecular Weight410.64 g/mol
Exact Mass409.99
IUPAC Name2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C13H16ClIN2O3/c1-8(2)6-17(7-12(18)19)13(20)16-11-4-3-9(15)5-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyINRJJTJHDVDSEY-UHFFFAOYSA-N
XLogP3.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065085
2-[(2-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065952
2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 107809291
N-(2-chloro-4-iodophenyl)acetamide
CID 18434368
2-[(2-methoxy-5-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065425
2-[(2,6-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066316
N-(4-iodo-2-methylphenyl)-N',N'-bis(2-methylpropyl)oxamide
CID 108516418
2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 107368719
2-bromo-N-(2-chloro-4-iodophenyl)propanamide
CID 107903978
1-(2-chloro-4-iodophenyl)-3-propan-2-ylurea
CID 47202224
2-[butan-2-yl-[(2,4-dichlorophenyl)carbamoyl]amino]acetic acid
CID 61181038
2-[(4-chlorophenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066307

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid (CID 107605798) is 2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is INRJJTJHDVDSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O3/c1-8(2)6-17(7-12(18)19)13(20)16-11-4-3-9(15)5-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 410.64 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 107605798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).