(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid

C7H12N2O2S — CID 107773329

IUPAC(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid
SMILESCCC(C#N)SC[C@@H](N)C(=O)O
InChIInChI=1S/C7H12N2O2S/c1-2-5(3-8)12-4-6(9)7(10)11/h5-6H,2,4,9H2,1H3,(H,10,11)/t5?,6-/m1/s1
InChIKeyREROWMXBVKIBOS-PRJDIBJQSA-N
MW188.25 g/mol
LogP0.43
Rot. Bonds5

About (2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid

(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid (PubChem CID 107773329) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid
PubChem CID107773329
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid
SMILESCCC(C#N)SC[C@@H](N)C(=O)O
InChIInChI=1S/C7H12N2O2S/c1-2-5(3-8)12-4-6(9)7(10)11/h5-6H,2,4,9H2,1H3,(H,10,11)/t5?,6-/m1/s1
InChIKeyREROWMXBVKIBOS-PRJDIBJQSA-N
XLogP0.43
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid (CID 107773329) is (2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid is CCC(C#N)SC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid?
The InChIKey is REROWMXBVKIBOS-PRJDIBJQSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-2-5(3-8)12-4-6(9)7(10)11/h5-6H,2,4,9H2,1H3,(H,10,11)/t5?,6-/m1/s1.
What are the key properties of (2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid?
(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid has a molecular weight of 188.25 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid is sourced from PubChem (CID 107773329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).