(2R)-2-acetamido-3-benzylsulfanylpropanoate

C12H14NO3S- — CID 6950963

IUPAC(2R)-2-acetamido-3-benzylsulfanylpropanoate
SMILESCC(=O)N[C@@H](CSCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1
InChIKeyBJUXDERNWYKSIQ-NSHDSACASA-M
MW252.31 g/mol
LogP0.17
Rot. Bonds6

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

(2R)-2-acetamido-3-benzylsulfanylpropanoate (PubChem CID 6950963) has the molecular formula C12H14NO3S- and a molecular weight of 252.31 g/mol. Its IUPAC name is (2R)-2-acetamido-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-acetamido-3-benzylsulfanylpropanoate
PubChem CID6950963
Molecular FormulaC12H14NO3S-
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name(2R)-2-acetamido-3-benzylsulfanylpropanoate
SMILESCC(=O)N[C@@H](CSCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1
InChIKeyBJUXDERNWYKSIQ-NSHDSACASA-M
XLogP0.17
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

S-benzyl-L-cysteine
CID 193613
2-Acetamido-3-phenylsulfanylpropanoic acid
CID 95526
Phenylmercapturic Acid
CID 2723735
Benzylmercapturic acid
CID 107816
H-D-Cys(Bzl)-OH
CID 76454
FM zwitterion
CID 7010505
(R)-3-(4-iodobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 9803222
((R)-2-Benzylsulfanyl-1-formyl-ethyl)-carbamic acid tert-butyl ester
CID 11380890
(S)-2-((S)-2-Mercapto-3-phenyl-propionylamino)-propionic acid
CID 15580540
(2R)-3-(1-(4-isopropylphenyl)butylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 21967881
(R)-3-(4-fluorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581551
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-methylbenzylthio)propanoic acid
CID 44581554

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-benzylsulfanylpropanoate?
The IUPAC name of (2R)-2-acetamido-3-benzylsulfanylpropanoate (CID 6950963) is (2R)-2-acetamido-3-benzylsulfanylpropanoate.
What is the SMILES notation for (2R)-2-acetamido-3-benzylsulfanylpropanoate?
The canonical SMILES for (2R)-2-acetamido-3-benzylsulfanylpropanoate is CC(=O)N[C@@H](CSCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-acetamido-3-benzylsulfanylpropanoate?
The InChIKey is BJUXDERNWYKSIQ-NSHDSACASA-M. The full InChI is InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-benzylsulfanylpropanoate?
(2R)-2-acetamido-3-benzylsulfanylpropanoate has a molecular weight of 252.31 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-benzylsulfanylpropanoate is sourced from PubChem (CID 6950963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).