5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid

C12H13ClIN3O4 — CID 107628334

IUPAC5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)Nc1ccc(Cl)cc1I)C(=O)O
InChIInChI=1S/C12H13ClIN3O4/c13-6-1-2-8(7(14)5-6)16-12(21)17-9(11(19)20)3-4-10(15)18/h1-2,5,9H,3-4H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyZQCDPZKRWDFHGY-UHFFFAOYSA-N
MW425.61 g/mol
LogP1.78
Rot. Bonds6

About 5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid

5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid (PubChem CID 107628334) has the molecular formula C12H13ClIN3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is 5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid
PubChem CID107628334
Molecular FormulaC12H13ClIN3O4
Molecular Weight425.61 g/mol
Exact Mass424.96
IUPAC Name5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)Nc1ccc(Cl)cc1I)C(=O)O
InChIInChI=1S/C12H13ClIN3O4/c13-6-1-2-8(7(14)5-6)16-12(21)17-9(11(19)20)3-4-10(15)18/h1-2,5,9H,3-4H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyZQCDPZKRWDFHGY-UHFFFAOYSA-N
XLogP1.78
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-amino-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 107830691
(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107628559
5-amino-2-[(2-bromo-3-chlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 103480866
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid
CID 107628473
5-amino-2-[(2,6-dichlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 65498843
2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107628619
(2R)-5-amino-2-[(2,6-dimethyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107831001
(2R)-2-[(2-bromo-5-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828516
3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107628313
1-amino-3-(4-chloro-2-iodophenyl)urea
CID 107629399
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid (CID 107628334) is 5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)Nc1ccc(Cl)cc1I)C(=O)O.
What is the InChIKey of 5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid?
The InChIKey is ZQCDPZKRWDFHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClIN3O4/c13-6-1-2-8(7(14)5-6)16-12(21)17-9(11(19)20)3-4-10(15)18/h1-2,5,9H,3-4H2,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid?
5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid has a molecular weight of 425.61 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 107628334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).