3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid

C12H14ClIN2O3 — CID 114260734

IUPAC3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCC(NC(=O)Nc1cc(I)ccc1Cl)C(C)C(=O)O
InChIInChI=1S/C12H14ClIN2O3/c1-6(11(17)18)7(2)15-12(19)16-10-5-8(14)3-4-9(10)13/h3-7H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGQLKZRWZKLMDPX-UHFFFAOYSA-N
MW396.61 g/mol
LogP3.18
Rot. Bonds4

About 3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid

3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 114260734) has the molecular formula C12H14ClIN2O3 and a molecular weight of 396.61 g/mol. Its IUPAC name is 3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID114260734
Molecular FormulaC12H14ClIN2O3
Molecular Weight396.61 g/mol
Exact Mass395.97
IUPAC Name3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCC(NC(=O)Nc1cc(I)ccc1Cl)C(C)C(=O)O
InChIInChI=1S/C12H14ClIN2O3/c1-6(11(17)18)7(2)15-12(19)16-10-5-8(14)3-4-9(10)13/h3-7H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGQLKZRWZKLMDPX-UHFFFAOYSA-N
XLogP3.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.61
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 114260735
(2S)-2-amino-N-(2-chloro-5-iodophenyl)propanamide
CID 130498897
1-(2-chloro-4-iodophenyl)-3-propan-2-ylurea
CID 47202224
3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 113416485
(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid
CID 107605873
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
1-(2,5-dichlorophenyl)-3-(3-oxobutan-2-yl)urea
CID 64994195
2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107605894
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid
CID 114260779
(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid
CID 114257728
3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 62907932

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid (CID 114260734) is 3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid is CC(NC(=O)Nc1cc(I)ccc1Cl)C(C)C(=O)O.
What is the InChIKey of 3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is GQLKZRWZKLMDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN2O3/c1-6(11(17)18)7(2)15-12(19)16-10-5-8(14)3-4-9(10)13/h3-7H,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid?
3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 396.61 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 114260734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).