2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid

C10H17NO2S — CID 106428755

IUPAC2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
SMILESC#CCSCCNCC(C)(C)C(=O)O
InChIInChI=1S/C10H17NO2S/c1-4-6-14-7-5-11-8-10(2,3)9(12)13/h1,11H,5-8H2,2-3H3,(H,12,13)
InChIKeyIYCMTWCONOCAPR-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.05
Rot. Bonds7

About 2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid

2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid (PubChem CID 106428755) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
PubChem CID106428755
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
SMILESC#CCSCCNCC(C)(C)C(=O)O
InChIInChI=1S/C10H17NO2S/c1-4-6-14-7-5-11-8-10(2,3)9(12)13/h1,11H,5-8H2,2-3H3,(H,12,13)
InChIKeyIYCMTWCONOCAPR-UHFFFAOYSA-N
XLogP1.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-2-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 115742156
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid
CID 106305628
3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428536
ethyl 2-[2-(2-prop-2-ynylsulfanylethylamino)ethoxy]acetate
CID 106429938
3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 114187991
2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile
CID 106428735
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208
3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid
CID 106429922
3-amino-3-methyl-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106428040
2,2-difluoro-2-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 114187683
2-(aminomethyl)-2-methyl-N-(2-prop-2-ynylsulfanylethyl)butanamide
CID 106427791
N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428897

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid (CID 106428755) is 2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid is C#CCSCCNCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid?
The InChIKey is IYCMTWCONOCAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-4-6-14-7-5-11-8-10(2,3)9(12)13/h1,11H,5-8H2,2-3H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid?
2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid has a molecular weight of 215.32 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid is sourced from PubChem (CID 106428755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).