(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid

C13H14N2O3S — CID 107774427

IUPAC(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C13H14N2O3S/c1-9(16)15-12(13(17)18)8-19-7-11-4-2-3-10(5-11)6-14/h2-5,12H,7-8H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyWKBCPZKGOBRCAX-LBPRGKRZSA-N
MW278.33 g/mol
LogP1.38
Rot. Bonds6

About (2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid (PubChem CID 107774427) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
PubChem CID107774427
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C13H14N2O3S/c1-9(16)15-12(13(17)18)8-19-7-11-4-2-3-10(5-11)6-14/h2-5,12H,7-8H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyWKBCPZKGOBRCAX-LBPRGKRZSA-N
XLogP1.38
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
CID 82178335
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 8929088
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
CID 82177663
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
CID 64582875

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid (CID 107774427) is (2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCc1cccc(C#N)c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid?
The InChIKey is WKBCPZKGOBRCAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9(16)15-12(13(17)18)8-19-7-11-4-2-3-10(5-11)6-14/h2-5,12H,7-8H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid has a molecular weight of 278.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107774427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).