(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid

C7H10N2O3S — CID 61131350

IUPAC(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CSCC#N)C(=O)O
InChIInChI=1S/C7H10N2O3S/c1-5(7(11)12)9-6(10)4-13-3-2-8/h5H,3-4H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyDFKYPWNEDJGHOT-YFKPBYRVSA-N
MW202.23 g/mol
LogP-0.17
Rot. Bonds5

About (2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid

(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid (PubChem CID 61131350) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is (2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
PubChem CID61131350
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CSCC#N)C(=O)O
InChIInChI=1S/C7H10N2O3S/c1-5(7(11)12)9-6(10)4-13-3-2-8/h5H,3-4H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyDFKYPWNEDJGHOT-YFKPBYRVSA-N
XLogP-0.17
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.17
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid (CID 61131350) is (2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid is C[C@H](NC(=O)CSCC#N)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid?
The InChIKey is DFKYPWNEDJGHOT-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-5(7(11)12)9-6(10)4-13-3-2-8/h5H,3-4H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid has a molecular weight of 202.23 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 61131350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).