4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid

C11H14INO3S — CID 79685646

IUPAC4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1csc(I)c1
InChIInChI=1S/C11H14INO3S/c1-11(2,4-3-9(14)15)13-10(16)7-5-8(12)17-6-7/h5-6H,3-4H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyXHWSUHQPENLPTE-UHFFFAOYSA-N
MW367.21 g/mol
LogP2.73
Rot. Bonds5

About 4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid

4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 79685646) has the molecular formula C11H14INO3S and a molecular weight of 367.21 g/mol. Its IUPAC name is 4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid
PubChem CID79685646
Molecular FormulaC11H14INO3S
Molecular Weight367.21 g/mol
Exact Mass366.97
IUPAC Name4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1csc(I)c1
InChIInChI=1S/C11H14INO3S/c1-11(2,4-3-9(14)15)13-10(16)7-5-8(12)17-6-7/h5-6H,3-4H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyXHWSUHQPENLPTE-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N-(2,4,4-trimethylpentan-2-yl)thiophene-3-carboxamide
CID 79693864
4-[(3,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62041965
4-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 119204071
4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 62041752
4-methyl-4-(naphthalene-2-carbonylamino)pentanoic acid
CID 62041314
4-[[3-(carbamoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119357561
4-methyl-4-(pyridine-4-carbonylamino)pentanoic acid
CID 62043256
4-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832798
4-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 91636058
5-iodo-N-methylthiophene-3-carboxamide
CID 78950138
4-[[4-(hydroxymethyl)benzoyl]amino]-4-methylpentanoic acid
CID 62041548

Frequently Asked Questions

What is the IUPAC name of 4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid (CID 79685646) is 4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1csc(I)c1.
What is the InChIKey of 4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is XHWSUHQPENLPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO3S/c1-11(2,4-3-9(14)15)13-10(16)7-5-8(12)17-6-7/h5-6H,3-4H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid?
4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 367.21 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-iodothiophene-3-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 79685646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).