(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid

C11H12IN3O4 — CID 107825787

IUPAC(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C11H12IN3O4/c12-6-3-1-2-4-7(6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m1/s1
InChIKeyCVRLNXGHPOQGBT-MRVPVSSYSA-N
MW377.14 g/mol
LogP0.74
Rot. Bonds5

About (2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107825787) has the molecular formula C11H12IN3O4 and a molecular weight of 377.14 g/mol. Its IUPAC name is (2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107825787
Molecular FormulaC11H12IN3O4
Molecular Weight377.14 g/mol
Exact Mass376.99
IUPAC Name(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C11H12IN3O4/c12-6-3-1-2-4-7(6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m1/s1
InChIKeyCVRLNXGHPOQGBT-MRVPVSSYSA-N
XLogP0.74
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 50.74
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

(2S)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63714892
4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61404827
(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307229
(2R)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 16776649
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
(2R)-2-[(2-iodophenyl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107825786
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid
CID 63714897

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid (CID 107825787) is (2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)Nc1ccccc1I)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is CVRLNXGHPOQGBT-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12IN3O4/c12-6-3-1-2-4-7(6)14-11(19)15-8(10(17)18)5-9(13)16/h1-4,8H,5H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 377.14 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107825787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).