(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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Related Compounds

(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
CID 28744671
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(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid
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2-amino-3-[(1R)-1-hydroxy-2-oxopropyl]sulfanylpropanoic acid
CID 139470028
2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid
CID 91359681
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2-aminobutanoic acid;sulfane
CID 162128083
2-aminobutanoic acid;ethane
CID 90764297
(2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid
CID 38989108
acetic acid;(2R)-2-aminobutanoic acid
CID 87105922
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773

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).