(2R)-2-azaniumyl-3-benzylsulfanylpropanoate

C10H13NO2S — CID 6951294

IUPAC(2R)-2-azaniumyl-3-benzylsulfanylpropanoate
SMILES[NH3+][C@@H](CSCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
InChIKeyGHBAYRBVXCRIHT-VIFPVBQESA-N
MW211.29 g/mol
LogP-0.72
Rot. Bonds5

About (2R)-2-azaniumyl-3-benzylsulfanylpropanoate

(2R)-2-azaniumyl-3-benzylsulfanylpropanoate (PubChem CID 6951294) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-benzylsulfanylpropanoate
PubChem CID6951294
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(2R)-2-azaniumyl-3-benzylsulfanylpropanoate
SMILES[NH3+][C@@H](CSCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
InChIKeyGHBAYRBVXCRIHT-VIFPVBQESA-N
XLogP-0.72
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-benzyl-L-cysteine
CID 193613
S-Trityl-L-Cysteine
CID 76044
Cysteine, S-diphenylmethyl-, L-
CID 21261
Tritylthioalanine
CID 256411
Benzylmercapturic acid
CID 107816
H-D-Cys(Bzl)-OH
CID 76454
S-Benzyl-L-homocysteine
CID 11736265
Cysteine, S-[(2-chlorophenyl)methyl]-
CID 3318371
S-Trityl-D-Cysteine
CID 7271796
(2R)-2-amino-3-[(1,1-diphenylpropyl)sulfanyl]propanoic acid
CID 24806224
(2R)-2-amino-3-[(1,1-diphenylpentyl)sulfanyl]propanoic acid
CID 24806225
(2R)-2-amino-3-[(2-methyl-1,1-diphenylpropyl)sulfanyl]propanoic acid
CID 24806226

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-benzylsulfanylpropanoate?
The IUPAC name of (2R)-2-azaniumyl-3-benzylsulfanylpropanoate (CID 6951294) is (2R)-2-azaniumyl-3-benzylsulfanylpropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-benzylsulfanylpropanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-benzylsulfanylpropanoate is [NH3+][C@@H](CSCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-benzylsulfanylpropanoate?
The InChIKey is GHBAYRBVXCRIHT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-benzylsulfanylpropanoate?
(2R)-2-azaniumyl-3-benzylsulfanylpropanoate has a molecular weight of 211.29 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-benzylsulfanylpropanoate is sourced from PubChem (CID 6951294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).