2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid

C7H13NO2S — CID 103251014

IUPAC2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCSC)C(=O)O
InChIInChI=1S/C7H13NO2S/c1-6(7(9)10)5-8-3-4-11-2/h8H,1,3-5H2,2H3,(H,9,10)
InChIKeyIAKXNFSCRQMYDK-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.58
Rot. Bonds6

About 2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid

2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid (PubChem CID 103251014) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid
PubChem CID103251014
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCSC)C(=O)O
InChIInChI=1S/C7H13NO2S/c1-6(7(9)10)5-8-3-4-11-2/h8H,1,3-5H2,2H3,(H,9,10)
InChIKeyIAKXNFSCRQMYDK-UHFFFAOYSA-N
XLogP0.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]prop-2-enoic acid
CID 103245953
2-[[2-(2-methylpropoxy)ethylamino]methyl]prop-2-enoic acid
CID 103267625
2-(methylsulfanylmethyl)prop-2-enoic acid
CID 23336173
2-[[(5-hydroxy-4-methylpentyl)amino]methyl]prop-2-enoic acid
CID 106162293
propan-2-yl 2-(2-methylsulfanylethylamino)acetate
CID 63964446
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
CID 106248282
2-[(2,2-difluoropropylamino)methyl]prop-2-enoic acid
CID 163461413
2-[(2,2-dihydroxyethylamino)methyl]prop-2-enoic acid
CID 56997696
2-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid
CID 103260235
N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide
CID 63964920
2-chloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63966036
N-methyl-3-(2-methylsulfanylethylamino)propanamide
CID 63967095

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid (CID 103251014) is 2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid is C=C(CNCCSC)C(=O)O.
What is the InChIKey of 2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid?
The InChIKey is IAKXNFSCRQMYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-6(7(9)10)5-8-3-4-11-2/h8H,1,3-5H2,2H3,(H,9,10).
What are the key properties of 2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid?
2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid has a molecular weight of 175.25 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103251014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).