(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid

C12H13IN2O5 — CID 63307229

IUPAC(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C12H13IN2O5/c1-20-10(16)6-9(11(17)18)15-12(19)14-8-5-3-2-4-7(8)13/h2-5,9H,6H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyFCEPNPJXYZPOKW-VIFPVBQESA-N
MW392.15 g/mol
LogP1.43
Rot. Bonds5

About (2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307229) has the molecular formula C12H13IN2O5 and a molecular weight of 392.15 g/mol. Its IUPAC name is (2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307229
Molecular FormulaC12H13IN2O5
Molecular Weight392.15 g/mol
Exact Mass391.99
IUPAC Name(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1ccccc1I)C(=O)O
InChIInChI=1S/C12H13IN2O5/c1-20-10(16)6-9(11(17)18)15-12(19)14-8-5-3-2-4-7(8)13/h2-5,9H,6H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyFCEPNPJXYZPOKW-VIFPVBQESA-N
XLogP1.43
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-iodophenyl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107825786
(2S)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63714892
(2R)-4-amino-2-[(2-iodophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825787
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307348
(2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
CID 63327853
4-amino-2-[(2-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 16776649
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 107601893
(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
CID 63307236

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid (CID 63307229) is (2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Nc1ccccc1I)C(=O)O.
What is the InChIKey of (2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is FCEPNPJXYZPOKW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13IN2O5/c1-20-10(16)6-9(11(17)18)15-12(19)14-8-5-3-2-4-7(8)13/h2-5,9H,6H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 392.15 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).