(3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide

C14H22INO3S — CID 45266258

IUPAC(3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide
SMILESCOc1ccccc1CC[S+](C)CCC(N)C(=O)O.[I-]
InChIInChI=1S/C14H21NO3S.HI/c1-18-13-6-4-3-5-11(13)7-9-19(2)10-8-12(15)14(16)17;/h3-6,12H,7-10,15H2,1-2H3;1H
InChIKeyMBSRNLCFDOFWDE-UHFFFAOYSA-N
MW411.31 g/mol
LogP-1.71
Rot. Bonds8

About (3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide

(3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide (PubChem CID 45266258) has the molecular formula C14H22INO3S and a molecular weight of 411.31 g/mol. Its IUPAC name is (3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide.

Molecular Properties

Compound Name(3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide
PubChem CID45266258
Molecular FormulaC14H22INO3S
Molecular Weight411.31 g/mol
Exact Mass411.04
IUPAC Name(3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide
SMILESCOc1ccccc1CC[S+](C)CCC(N)C(=O)O.[I-]
InChIInChI=1S/C14H21NO3S.HI/c1-18-13-6-4-3-5-11(13)7-9-19(2)10-8-12(15)14(16)17;/h3-6,12H,7-10,15H2,1-2H3;1H
InChIKeyMBSRNLCFDOFWDE-UHFFFAOYSA-N
XLogP-1.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-4-Methoxyltrityl-L-cysteine
CID 7472794
(2R)-2-amino-3-{[bis(4-methoxyphenyl)(phenyl)methyl]sulfanyl}propanoic acid
CID 21144451
4-(3-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408325
(2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]propanoic acid
CID 71748289
(2R)-2-amino-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]propanoic acid
CID 122195347
H-D-Cys(Mmt)-OH
CID 25015247
4-(2-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408324
(R)-methyl 2-amino-3-((4-methoxyphenyl)diphenylmethylthio)propanoate
CID 25014750
4-(3-(Trifluoromethoxy)benzylthio)-2-aminobutanoic acid
CID 44408245
(2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 71719340
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 7472793
H-Cys(pMeOBzl)-OH
CID 7009563

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide?
The IUPAC name of (3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide (CID 45266258) is (3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide.
What is the SMILES notation for (3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide?
The canonical SMILES for (3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide is COc1ccccc1CC[S+](C)CCC(N)C(=O)O.[I-].
What is the InChIKey of (3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide?
The InChIKey is MBSRNLCFDOFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S.HI/c1-18-13-6-4-3-5-11(13)7-9-19(2)10-8-12(15)14(16)17;/h3-6,12H,7-10,15H2,1-2H3;1H.
What are the key properties of (3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide?
(3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide has a molecular weight of 411.31 g/mol, XLogP of -1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide is sourced from PubChem (CID 45266258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).