(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid

C8H17NO3S — CID 107773252

IUPAC(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
SMILESCCCOCCSC[C@@H](N)C(=O)O
InChIInChI=1S/C8H17NO3S/c1-2-3-12-4-5-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1
InChIKeyKJSIPSZDNFCYCO-SSDOTTSWSA-N
MW207.29 g/mol
LogP0.56
Rot. Bonds8

About (2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid

(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid (PubChem CID 107773252) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
PubChem CID107773252
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
SMILESCCCOCCSC[C@@H](N)C(=O)O
InChIInChI=1S/C8H17NO3S/c1-2-3-12-4-5-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1
InChIKeyKJSIPSZDNFCYCO-SSDOTTSWSA-N
XLogP0.56
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(2-butoxyethylsulfanyl)propanoic acid
CID 61149860
(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid
CID 104563565
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
(2R)-2-amino-3-(2-propylsulfonylethylsulfanyl)propanoic acid
CID 106725277
2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid
CID 43807856
2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate
CID 159660761
(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid
CID 54372830
2-amino-4-(ethoxymethylsulfanyl)butanoic acid
CID 65369194
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid (CID 107773252) is (2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid is CCCOCCSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid?
The InChIKey is KJSIPSZDNFCYCO-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-2-3-12-4-5-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1.
What are the key properties of (2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid?
(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid has a molecular weight of 207.29 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid is sourced from PubChem (CID 107773252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).