(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid

C13H27NO5S — CID 104563565

IUPAC(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid
SMILESCCCCOCCOCCOCCSC[C@H](N)C(=O)O
InChIInChI=1S/C13H27NO5S/c1-2-3-4-17-5-6-18-7-8-19-9-10-20-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyRDTLTTPCTGNSKF-LBPRGKRZSA-N
MW309.43 g/mol
LogP0.98
Rot. Bonds15

About (2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid

(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid (PubChem CID 104563565) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid
PubChem CID104563565
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Name(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid
SMILESCCCCOCCOCCOCCSC[C@H](N)C(=O)O
InChIInChI=1S/C13H27NO5S/c1-2-3-4-17-5-6-18-7-8-19-9-10-20-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyRDTLTTPCTGNSKF-LBPRGKRZSA-N
XLogP0.98
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
CID 107773252
2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoic acid
CID 104563512
2-amino-4-(2-butoxyethoxy)butanoic acid
CID 63040016
1-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propan-2-amine
CID 113427112
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
(2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid
CID 56622923
1-[2-[2-[2-(2-butylsulfanylethoxy)ethoxy]ethoxy]ethoxy]butane
CID 4194759
(2R)-2-amino-3-(2-propylsulfonylethylsulfanyl)propanoic acid
CID 106725277
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
2-amino-3-decoxypropanoic acid
CID 134329186
ethyl 2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 104563527

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid (CID 104563565) is (2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid is CCCCOCCOCCOCCSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid?
The InChIKey is RDTLTTPCTGNSKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H27NO5S/c1-2-3-4-17-5-6-18-7-8-19-9-10-20-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid?
(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 0.98, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 104563565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).