(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid

C11H10ClIN2O5 — CID 107605873

IUPAC(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)Nc1ccc(I)cc1Cl)C(=O)O
InChIInChI=1S/C11H10ClIN2O5/c12-6-3-5(13)1-2-7(6)14-11(20)15-8(10(18)19)4-9(16)17/h1-3,8H,4H2,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m1/s1
InChIKeyDKSCBPHCPIFKSH-MRVPVSSYSA-N
MW412.57 g/mol
LogP1.99
Rot. Bonds5

About (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid

(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid (PubChem CID 107605873) has the molecular formula C11H10ClIN2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid
PubChem CID107605873
Molecular FormulaC11H10ClIN2O5
Molecular Weight412.57 g/mol
Exact Mass411.93
IUPAC Name(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)Nc1ccc(I)cc1Cl)C(=O)O
InChIInChI=1S/C11H10ClIN2O5/c12-6-3-5(13)1-2-7(6)14-11(20)15-8(10(18)19)4-9(16)17/h1-3,8H,4H2,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m1/s1
InChIKeyDKSCBPHCPIFKSH-MRVPVSSYSA-N
XLogP1.99
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic 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

2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107605894
1-(2-chloro-4-iodophenyl)-3-propan-2-ylurea
CID 47202224
(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104727737
1-amino-3-(2-chloro-4-iodophenyl)urea
CID 107605938
(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107809371
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
(2R)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005382
2-[2-[(2-chloro-4-iodophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 107607069
(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61195183
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
N-(2-chloro-4-iodophenyl)acetamide
CID 18434368

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid?
The IUPAC name of (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid (CID 107605873) is (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid is O=C(O)C[C@@H](NC(=O)Nc1ccc(I)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid?
The InChIKey is DKSCBPHCPIFKSH-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10ClIN2O5/c12-6-3-5(13)1-2-7(6)14-11(20)15-8(10(18)19)4-9(16)17/h1-3,8H,4H2,(H,16,17)(H,18,19)(H2,14,15,20)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid?
(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid has a molecular weight of 412.57 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid is sourced from PubChem (CID 107605873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).