2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid

C8H14N2O4S — CID 174837423

IUPAC2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid
SMILESC=CCOC(=O)C(N)NC(CS)C(=O)O
InChIInChI=1S/C8H14N2O4S/c1-2-3-14-8(13)6(9)10-5(4-15)7(11)12/h2,5-6,10,15H,1,3-4,9H2,(H,11,12)
InChIKeyRMFFMSMXXMYPCG-UHFFFAOYSA-N
MW234.28 g/mol
LogP-1.03
Rot. Bonds7

About 2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid

2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid (PubChem CID 174837423) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid
PubChem CID174837423
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid
SMILESC=CCOC(=O)C(N)NC(CS)C(=O)O
InChIInChI=1S/C8H14N2O4S/c1-2-3-14-8(13)6(9)10-5(4-15)7(11)12/h2,5-6,10,15H,1,3-4,9H2,(H,11,12)
InChIKeyRMFFMSMXXMYPCG-UHFFFAOYSA-N
XLogP-1.03
TPSA101.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
CID 87666603
(2S)-2-(ethenylamino)-3-sulfanylpropanoic acid
CID 87115082
prop-2-enyl 2-aminopropanoate
CID 91515395
2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid
CID 174428685
(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]oxyamino]-3-sulfanylpropanoic acid
CID 166514845
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid
CID 21157216
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2S)-2-[[(Z)-2-aminoethenyl]amino]-3-sulfanylpropanoic acid
CID 149433548
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
CID 71340217

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid (CID 174837423) is 2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid is C=CCOC(=O)C(N)NC(CS)C(=O)O.
What is the InChIKey of 2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is RMFFMSMXXMYPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-2-3-14-8(13)6(9)10-5(4-15)7(11)12/h2,5-6,10,15H,1,3-4,9H2,(H,11,12).
What are the key properties of 2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid?
2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 234.28 g/mol, XLogP of -1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 174837423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).