3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid

C10H21NO3S — CID 106305628

IUPAC3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNCCSCCCO)C(=O)O
InChIInChI=1S/C10H21NO3S/c1-10(2,9(13)14)8-11-4-7-15-6-3-5-12/h11-12H,3-8H2,1-2H3,(H,13,14)
InChIKeyKLIZQFLCYJFHSQ-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.80
Rot. Bonds9

About 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid

3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid (PubChem CID 106305628) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid
PubChem CID106305628
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNCCSCCCO)C(=O)O
InChIInChI=1S/C10H21NO3S/c1-10(2,9(13)14)8-11-4-7-15-6-3-5-12/h11-12H,3-8H2,1-2H3,(H,13,14)
InChIKeyKLIZQFLCYJFHSQ-UHFFFAOYSA-N
XLogP0.80
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428755
tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]carbamate
CID 107094834
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
CID 106310264
3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol
CID 114171865
3-(3-ethoxypropylamino)-2,2-dimethylpropanoic acid
CID 79629719
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-N-propan-2-ylpropanamide
CID 106310415
N-butyl-2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetamide
CID 106310465
2,2-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 79623755
3-[2-(3-methylbutylamino)ethylsulfanyl]propan-1-ol
CID 103578586
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 103767304
3-[2-(hexylamino)ethylsulfanyl]propan-1-ol
CID 106309422
3-[2-(3-ethoxypropylamino)ethylsulfanyl]propan-1-ol
CID 106310428

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid (CID 106305628) is 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid is CC(C)(CNCCSCCCO)C(=O)O.
What is the InChIKey of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid?
The InChIKey is KLIZQFLCYJFHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-10(2,9(13)14)8-11-4-7-15-6-3-5-12/h11-12H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid?
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid has a molecular weight of 235.35 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 106305628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).