2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H12Cl2INO3S — CID 43238697

IUPAC2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O
InChIInChI=1S/C12H12Cl2INO3S/c1-20-3-2-9(12(18)19)16-11(17)7-4-6(13)5-8(14)10(7)15/h4-5,9H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyQELGJDPIVBPTGS-UHFFFAOYSA-N
MW448.11 g/mol
LogP3.53
Rot. Bonds6

About 2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 43238697) has the molecular formula C12H12Cl2INO3S and a molecular weight of 448.11 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID43238697
Molecular FormulaC12H12Cl2INO3S
Molecular Weight448.11 g/mol
Exact Mass446.90
IUPAC Name2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O
InChIInChI=1S/C12H12Cl2INO3S/c1-20-3-2-9(12(18)19)16-11(17)7-4-6(13)5-8(14)10(7)15/h4-5,9H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyQELGJDPIVBPTGS-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.11
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
2-[(3-chloro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 81323206
(2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114036564
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909263
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 43238697) is 2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc(Cl)cc(Cl)c1I)C(=O)O.
What is the InChIKey of 2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QELGJDPIVBPTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2INO3S/c1-20-3-2-9(12(18)19)16-11(17)7-4-6(13)5-8(14)10(7)15/h4-5,9H,2-3H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 448.11 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43238697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).