2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C19H20INO3S — CID 22001394

IUPAC2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(I)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C19H20INO3S/c1-12-5-3-4-6-14(12)16-11-13(20)7-8-15(16)18(22)21-17(19(23)24)9-10-25-2/h3-8,11,17H,9-10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyQRVDOAPCTIDVRB-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.20
Rot. Bonds7

About 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22001394) has the molecular formula C19H20INO3S and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22001394
Molecular FormulaC19H20INO3S
Molecular Weight469.34 g/mol
Exact Mass469.02
IUPAC Name2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(I)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C19H20INO3S/c1-12-5-3-4-6-14(12)16-11-13(20)7-8-15(16)18(22)21-17(19(23)24)9-10-25-2/h3-8,11,17H,9-10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyQRVDOAPCTIDVRB-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.20
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

methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine
CID 22014263
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
2-[[2-(2-methylphenyl)-4-(3-phenylpropoxy)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014254
CID 70226529
CID 70226529

Frequently Asked Questions

What is the IUPAC name of 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22001394) is 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(I)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QRVDOAPCTIDVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO3S/c1-12-5-3-4-6-14(12)16-11-13(20)7-8-15(16)18(22)21-17(19(23)24)9-10-25-2/h3-8,11,17H,9-10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 469.34 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22001394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).