3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid

C14H18ClIN2O3 — CID 107628042

IUPAC3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C14H18ClIN2O3/c1-14(2,3)18(7-6-12(19)20)13(21)17-11-5-4-9(15)8-10(11)16/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyLDVJYYDKQQIMJI-UHFFFAOYSA-N
MW424.67 g/mol
LogP4.05
Rot. Bonds4

About 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid

3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid (PubChem CID 107628042) has the molecular formula C14H18ClIN2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid
PubChem CID107628042
Molecular FormulaC14H18ClIN2O3
Molecular Weight424.67 g/mol
Exact Mass424.01
IUPAC Name3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C14H18ClIN2O3/c1-14(2,3)18(7-6-12(19)20)13(21)17-11-5-4-9(15)8-10(11)16/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyLDVJYYDKQQIMJI-UHFFFAOYSA-N
XLogP4.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61200310
3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid
CID 107627589
3-[tert-butyl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]propanoic acid
CID 107529783
5-(4-chloro-2-iodoanilino)-5-oxopentanoic acid
CID 104573932
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
2-bromo-N-(4-chloro-2-iodophenyl)-2-methylpropanamide
CID 107624939
2-amino-N-(4-chloro-2-iodophenyl)-2-methylpropanamide
CID 107625511
N-(4-chloro-2-iodophenyl)-3-methylsulfanylpropanamide
CID 103766867
5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid
CID 107628473
N-(4-chloro-2-iodophenyl)-2-methoxy-2-methylpropanamide
CID 103766777
4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide
CID 107640588

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid (CID 107628042) is 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)Nc1ccc(Cl)cc1I.
What is the InChIKey of 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid?
The InChIKey is LDVJYYDKQQIMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2O3/c1-14(2,3)18(7-6-12(19)20)13(21)17-11-5-4-9(15)8-10(11)16/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid?
3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid has a molecular weight of 424.67 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 107628042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).