(2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid

C6H9NO3S — CID 90426399

IUPAC(2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid
SMILESN[C@@H](CSCC=C=O)C(=O)O
InChIInChI=1S/C6H9NO3S/c7-5(6(9)10)4-11-3-1-2-8/h1,5H,3-4,7H2,(H,9,10)/t5-/m0/s1
InChIKeyJJHYBOKLSDTOQB-YFKPBYRVSA-N
MW175.21 g/mol
LogP-0.48
Rot. Bonds5

About (2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid

(2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid (PubChem CID 90426399) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is (2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid
PubChem CID90426399
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name(2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid
SMILESN[C@@H](CSCC=C=O)C(=O)O
InChIInChI=1S/C6H9NO3S/c7-5(6(9)10)4-11-3-1-2-8/h1,5H,3-4,7H2,(H,9,10)/t5-/m0/s1
InChIKeyJJHYBOKLSDTOQB-YFKPBYRVSA-N
XLogP-0.48
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid
CID 38989108
(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid
CID 154662210
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid (CID 90426399) is (2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid is N[C@@H](CSCC=C=O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid?
The InChIKey is JJHYBOKLSDTOQB-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO3S/c7-5(6(9)10)4-11-3-1-2-8/h1,5H,3-4,7H2,(H,9,10)/t5-/m0/s1.
What are the key properties of (2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid?
(2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid has a molecular weight of 175.21 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid is sourced from PubChem (CID 90426399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).