methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate

C14H20ClNO2S — CID 55019811

IUPACmethyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
SMILESCCC(N)C(SCCC(=O)OC)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2S/c1-3-12(16)14(19-8-7-13(17)18-2)10-5-4-6-11(15)9-10/h4-6,9,12,14H,3,7-8,16H2,1-2H3
InChIKeyMUOMXCFOUCPYLA-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.41
Rot. Bonds7

About methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate

methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate (PubChem CID 55019811) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
PubChem CID55019811
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Namemethyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
SMILESCCC(N)C(SCCC(=O)OC)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2S/c1-3-12(16)14(19-8-7-13(17)18-2)10-5-4-6-11(15)9-10/h4-6,9,12,14H,3,7-8,16H2,1-2H3
InChIKeyMUOMXCFOUCPYLA-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
CID 55018705
3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylbutan-2-ol
CID 107770431
methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
CID 10020338
methyl 4-amino-5-(3-chlorophenyl)pentanoate
CID 62962583
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
1-(3-methoxyphenyl)-1-pentylsulfanylbutan-2-amine
CID 107748451
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 114865525
methyl (3S)-3-(3-chlorophenyl)pent-4-enoate
CID 102598497
1-(3-chlorophenyl)-1-cyclohexylsulfanylbutan-2-amine
CID 63538085
1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325832
methyl (4R,5S)-5-amino-4-(3-chlorophenyl)-5-(5-chloro-2-pyridinyl)pentanoate
CID 129153597

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate (CID 55019811) is methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate is CCC(N)C(SCCC(=O)OC)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate?
The InChIKey is MUOMXCFOUCPYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-3-12(16)14(19-8-7-13(17)18-2)10-5-4-6-11(15)9-10/h4-6,9,12,14H,3,7-8,16H2,1-2H3.
What are the key properties of methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate?
methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate has a molecular weight of 301.84 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate is sourced from PubChem (CID 55019811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).