(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide

C17H16INO3S — CID 143073945

IUPAC(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide
SMILESCc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)C(=O)I
InChIInChI=1S/C17H16INO3S/c1-11-13(8-5-9-15(11)20)17(22)19-14(16(18)21)10-23-12-6-3-2-4-7-12/h2-9,14,20H,10H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyXABDGQFWIIJILL-AWEZNQCLSA-N
MW441.29 g/mol
LogP3.55
Rot. Bonds6

About (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide

(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide (PubChem CID 143073945) has the molecular formula C17H16INO3S and a molecular weight of 441.29 g/mol. Its IUPAC name is (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide.

Molecular Properties

Compound Name(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide
PubChem CID143073945
Molecular FormulaC17H16INO3S
Molecular Weight441.29 g/mol
Exact Mass440.99
IUPAC Name(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide
SMILESCc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)C(=O)I
InChIInChI=1S/C17H16INO3S/c1-11-13(8-5-9-15(11)20)17(22)19-14(16(18)21)10-23-12-6-3-2-4-7-12/h2-9,14,20H,10H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyXABDGQFWIIJILL-AWEZNQCLSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide
CID 143073915
ethane;N-(2-hydroxyethyl)propanamide;3-hydroxy-2-methyl-N-[(2R)-1-phenylsulfanylpropan-2-yl]benzamide
CID 143073943
N-(2-chloro-1-phenylethyl)-3-hydroxy-2-methylbenzamide
CID 82830175
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide
CID 82829704
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-hydroxy-2-methylbenzamide
CID 82809158
(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 46930259
(3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-N-iodo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142221819
(3R,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 101424805
3-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 82829211
(2S,4aS,8aS)-N-tert-butyl-1-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 11103752

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide?
The IUPAC name of (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide (CID 143073945) is (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide.
What is the SMILES notation for (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide?
The canonical SMILES for (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide is Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)C(=O)I.
What is the InChIKey of (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide?
The InChIKey is XABDGQFWIIJILL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16INO3S/c1-11-13(8-5-9-15(11)20)17(22)19-14(16(18)21)10-23-12-6-3-2-4-7-12/h2-9,14,20H,10H2,1H3,(H,19,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide?
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide has a molecular weight of 441.29 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-phenylsulfanylpropanoyl iodide is sourced from PubChem (CID 143073945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).