[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate

C16H24ClNO3S — CID 59543105

IUPAC[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CSC[C@@H](COC(=O)C(C)(C)C)NCl)cc1
InChIInChI=1S/C16H24ClNO3S/c1-16(2,3)15(19)21-9-13(18-17)11-22-10-12-5-7-14(20-4)8-6-12/h5-8,13,18H,9-11H2,1-4H3/t13-/m1/s1
InChIKeyGIDTZFMNEQJNBG-CYBMUJFWSA-N
MW345.89 g/mol
LogP3.63
Rot. Bonds8

About [(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate

[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate (PubChem CID 59543105) has the molecular formula C16H24ClNO3S and a molecular weight of 345.89 g/mol. Its IUPAC name is [(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
PubChem CID59543105
Molecular FormulaC16H24ClNO3S
Molecular Weight345.89 g/mol
Exact Mass345.12
IUPAC Name[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CSC[C@@H](COC(=O)C(C)(C)C)NCl)cc1
InChIInChI=1S/C16H24ClNO3S/c1-16(2,3)15(19)21-9-13(18-17)11-22-10-12-5-7-14(20-4)8-6-12/h5-8,13,18H,9-11H2,1-4H3/t13-/m1/s1
InChIKeyGIDTZFMNEQJNBG-CYBMUJFWSA-N
XLogP3.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate
CID 59542951
[3-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]pentyl] 2,2-dimethylpropanoate
CID 578005
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
[3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] formate
CID 143825680
[(2R)-2-(chloroamino)-3-sulfanylpropyl] 2,2-dimethylpropanoate
CID 143825709
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate (CID 59543105) is [(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate is COc1ccc(CSC[C@@H](COC(=O)C(C)(C)C)NCl)cc1.
What is the InChIKey of [(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate?
The InChIKey is GIDTZFMNEQJNBG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24ClNO3S/c1-16(2,3)15(19)21-9-13(18-17)11-22-10-12-5-7-14(20-4)8-6-12/h5-8,13,18H,9-11H2,1-4H3/t13-/m1/s1.
What are the key properties of [(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate?
[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 345.89 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59543105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).