methyl 3-(3-methylsulfonylpropylamino)propanoate

C8H17NO4S — CID 61019742

IUPACmethyl 3-(3-methylsulfonylpropylamino)propanoate
SMILESCOC(=O)CCNCCCS(C)(=O)=O
InChIInChI=1S/C8H17NO4S/c1-13-8(10)4-6-9-5-3-7-14(2,11)12/h9H,3-7H2,1-2H3
InChIKeyFXMVOQZLVVQUEY-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.43
Rot. Bonds7

About methyl 3-(3-methylsulfonylpropylamino)propanoate

methyl 3-(3-methylsulfonylpropylamino)propanoate (PubChem CID 61019742) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is methyl 3-(3-methylsulfonylpropylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylsulfonylpropylamino)propanoate
PubChem CID61019742
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Namemethyl 3-(3-methylsulfonylpropylamino)propanoate
SMILESCOC(=O)CCNCCCS(C)(=O)=O
InChIInChI=1S/C8H17NO4S/c1-13-8(10)4-6-9-5-3-7-14(2,11)12/h9H,3-7H2,1-2H3
InChIKeyFXMVOQZLVVQUEY-UHFFFAOYSA-N
XLogP-0.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
methyl 3-[3-[3-(methylamino)propylamino]propylamino]propanoate
CID 58052069
CID 21360332
CID 21360332
3-(2-methoxyethoxy)-N-(3-methylsulfonylpropyl)propan-1-amine
CID 103409415
methyl 3-(3-methylsulfonylpropanoylamino)propanoate
CID 55029430
methyl 3-[3-(diethylamino)propylamino]propanoate
CID 43242751
N-[2-(3-methylsulfonylpropylamino)ethyl]methanesulfonamide
CID 63190802
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
methyl 4-(3-hydroxypropylamino)butanoate
CID 43392879
N',N'-dimethyl-N-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190616
N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine
CID 58823063

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylsulfonylpropylamino)propanoate?
The IUPAC name of methyl 3-(3-methylsulfonylpropylamino)propanoate (CID 61019742) is methyl 3-(3-methylsulfonylpropylamino)propanoate.
What is the SMILES notation for methyl 3-(3-methylsulfonylpropylamino)propanoate?
The canonical SMILES for methyl 3-(3-methylsulfonylpropylamino)propanoate is COC(=O)CCNCCCS(C)(=O)=O.
What is the InChIKey of methyl 3-(3-methylsulfonylpropylamino)propanoate?
The InChIKey is FXMVOQZLVVQUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-13-8(10)4-6-9-5-3-7-14(2,11)12/h9H,3-7H2,1-2H3.
What are the key properties of methyl 3-(3-methylsulfonylpropylamino)propanoate?
methyl 3-(3-methylsulfonylpropylamino)propanoate has a molecular weight of 223.29 g/mol, XLogP of -0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylsulfonylpropylamino)propanoate is sourced from PubChem (CID 61019742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).