2-amino-3-prop-2-enoylsulfanylpropanoic acid

C6H9NO3S — CID 135281345

IUPAC2-amino-3-prop-2-enoylsulfanylpropanoic acid
SMILESC=CC(=O)SCC(N)C(=O)O
InChIInChI=1S/C6H9NO3S/c1-2-5(8)11-3-4(7)6(9)10/h2,4H,1,3,7H2,(H,9,10)
InChIKeyVHSFMYXALQLNBD-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.16
Rot. Bonds4

About 2-amino-3-prop-2-enoylsulfanylpropanoic acid

2-amino-3-prop-2-enoylsulfanylpropanoic acid (PubChem CID 135281345) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 2-amino-3-prop-2-enoylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-prop-2-enoylsulfanylpropanoic acid
PubChem CID135281345
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name2-amino-3-prop-2-enoylsulfanylpropanoic acid
SMILESC=CC(=O)SCC(N)C(=O)O
InChIInChI=1S/C6H9NO3S/c1-2-5(8)11-3-4(7)6(9)10/h2,4H,1,3,7H2,(H,9,10)
InChIKeyVHSFMYXALQLNBD-UHFFFAOYSA-N
XLogP-0.16
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide)
CID 87270826
(2R)-2-amino-3-aminooxycarbonylsulfanylpropanoic acid
CID 139997045
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-amino-3-[[(2R)-2-carboxy-2-[di(prop-2-enoyl)amino]ethyl]disulfanyl]propanoic acid
CID 88925480
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
(2S)-2-amino-3-aminosulfanylpropanoic acid
CID 175881815

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-prop-2-enoylsulfanylpropanoic acid?
The IUPAC name of 2-amino-3-prop-2-enoylsulfanylpropanoic acid (CID 135281345) is 2-amino-3-prop-2-enoylsulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-prop-2-enoylsulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-prop-2-enoylsulfanylpropanoic acid is C=CC(=O)SCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-prop-2-enoylsulfanylpropanoic acid?
The InChIKey is VHSFMYXALQLNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-2-5(8)11-3-4(7)6(9)10/h2,4H,1,3,7H2,(H,9,10).
What are the key properties of 2-amino-3-prop-2-enoylsulfanylpropanoic acid?
2-amino-3-prop-2-enoylsulfanylpropanoic acid has a molecular weight of 175.21 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-prop-2-enoylsulfanylpropanoic acid is sourced from PubChem (CID 135281345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).