(2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate

C6H13NO3S — CID 36689154

💊View drug profile → fudosteine
IUPAC(2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate
SMILES[NH3+][C@@H](CSCCCO)C(=O)[O-]
InChIInChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1
InChIKeyKINWYTAUPKOPCQ-YFKPBYRVSA-N
MW179.24 g/mol
LogP-2.54
Rot. Bonds6

About (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate

(2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate (PubChem CID 36689154) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate
PubChem CID36689154
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name(2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate
SMILES[NH3+][C@@H](CSCCCO)C(=O)[O-]
InChIInChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1
InChIKeyKINWYTAUPKOPCQ-YFKPBYRVSA-N
XLogP-2.54
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-2.54
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

L-Methionine
CID 6137
L-Ethionine
CID 25674
Carbocysteine
CID 193653
(+-)-Methionine
CID 876
D-Methionine
CID 84815
L-Cystathionine
CID 439258
S-(Carboxymethyl)cysteine
CID 1080
Cystathionine
CID 834
S-(2-Aminoethyl)-L-cysteine
CID 99558
(-)-S-Methyl-L-cysteine
CID 24417
Fudosteine
CID 134669
D-Ethionine
CID 92124

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate?
The IUPAC name of (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate (CID 36689154) is (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate is [NH3+][C@@H](CSCCCO)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate?
The InChIKey is KINWYTAUPKOPCQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate?
(2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate has a molecular weight of 179.24 g/mol, XLogP of -2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-(3-hydroxypropylsulfanyl)propanoate is sourced from PubChem (CID 36689154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).