methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate

C9H15NO2S — CID 106426518

IUPACmethyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate
SMILESC#CCSCCNC(C)C(=O)OC
InChIInChI=1S/C9H15NO2S/c1-4-6-13-7-5-10-8(2)9(11)12-3/h1,8,10H,5-7H2,2-3H3
InChIKeyFAJPNSMAPIBBHH-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.50
Rot. Bonds6

About methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate

methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate (PubChem CID 106426518) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate
PubChem CID106426518
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Namemethyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate
SMILESC#CCSCCNC(C)C(=O)OC
InChIInChI=1S/C9H15NO2S/c1-4-6-13-7-5-10-8(2)9(11)12-3/h1,8,10H,5-7H2,2-3H3
InChIKeyFAJPNSMAPIBBHH-UHFFFAOYSA-N
XLogP0.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(2-prop-2-ynylsulfanylethylamino)propanamide
CID 106428869
2-N-(2-prop-2-ynylsulfanylethyl)propane-1,2-diamine
CID 106426592
N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
CID 106428583
4-methoxy-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
CID 115891473
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 116615466
N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide
CID 106429178
2-methyl-3-(methylamino)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427911
methyl 2-(2-phenylsulfanylethylamino)propanoate
CID 20791940
6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine
CID 115891537
methyl (2S)-2-(3,3-dimethylbutylamino)propanoate
CID 54129426
2-bromo-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106427093
3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431055

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate?
The IUPAC name of methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate (CID 106426518) is methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate.
What is the SMILES notation for methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate?
The canonical SMILES for methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate is C#CCSCCNC(C)C(=O)OC.
What is the InChIKey of methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate?
The InChIKey is FAJPNSMAPIBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-4-6-13-7-5-10-8(2)9(11)12-3/h1,8,10H,5-7H2,2-3H3.
What are the key properties of methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate?
methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate has a molecular weight of 201.29 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate is sourced from PubChem (CID 106426518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).