2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid

C13H16INO3S — CID 63405535

IUPAC2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid
SMILESCCCCSCC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H16INO3S/c1-2-3-6-19-8-12(16)15-11-5-4-9(14)7-10(11)13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyAXSFVMFNMBWKHC-UHFFFAOYSA-N
MW393.25 g/mol
LogP3.46
Rot. Bonds7

About 2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid

2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid (PubChem CID 63405535) has the molecular formula C13H16INO3S and a molecular weight of 393.25 g/mol. Its IUPAC name is 2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid
PubChem CID63405535
Molecular FormulaC13H16INO3S
Molecular Weight393.25 g/mol
Exact Mass392.99
IUPAC Name2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid
SMILESCCCCSCC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H16INO3S/c1-2-3-6-19-8-12(16)15-11-5-4-9(14)7-10(11)13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyAXSFVMFNMBWKHC-UHFFFAOYSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
CID 43350956
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271990
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
CID 60846121
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62535151
2-(2-aminoethylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide
CID 43249676
5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid
CID 63111183
2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
CID 55178842
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide
CID 43615751

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid (CID 63405535) is 2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid is CCCCSCC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid?
The InChIKey is AXSFVMFNMBWKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3S/c1-2-3-6-19-8-12(16)15-11-5-4-9(14)7-10(11)13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid?
2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid has a molecular weight of 393.25 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 63405535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).