(2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid

C9H15NO4S — CID 88672876

IUPAC(2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid
SMILESC=CC(SC[C@H](N)C(=O)O)C(=O)OCC
InChIInChI=1S/C9H15NO4S/c1-3-7(9(13)14-4-2)15-5-6(10)8(11)12/h3,6-7H,1,4-5,10H2,2H3,(H,11,12)/t6-,7?/m0/s1
InChIKeySLUDBTANTLHPLW-PKPIPKONSA-N
MW233.29 g/mol
LogP0.25
Rot. Bonds7

About (2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid

(2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid (PubChem CID 88672876) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid
PubChem CID88672876
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid
SMILESC=CC(SC[C@H](N)C(=O)O)C(=O)OCC
InChIInChI=1S/C9H15NO4S/c1-3-7(9(13)14-4-2)15-5-6(10)8(11)12/h3,6-7H,1,4-5,10H2,2H3,(H,11,12)/t6-,7?/m0/s1
InChIKeySLUDBTANTLHPLW-PKPIPKONSA-N
XLogP0.25
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
2-amino-3-[(1R)-1-hydroxy-2-oxopropyl]sulfanylpropanoic acid
CID 139470028
2-aminodecanoic acid;prop-2-enoic acid
CID 160700626
(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
CID 28744671
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778
2-amino-3-(pentyldisulfanyl)propanoic acid
CID 3298047
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid (CID 88672876) is (2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid is C=CC(SC[C@H](N)C(=O)O)C(=O)OCC.
What is the InChIKey of (2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid?
The InChIKey is SLUDBTANTLHPLW-PKPIPKONSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-3-7(9(13)14-4-2)15-5-6(10)8(11)12/h3,6-7H,1,4-5,10H2,2H3,(H,11,12)/t6-,7?/m0/s1.
What are the key properties of (2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid?
(2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid has a molecular weight of 233.29 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1-ethoxy-1-oxobut-3-en-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 88672876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).