2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C11H18N2O3S — CID 43385296

IUPAC2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESC=CCN(CC=C)C(=O)CSCC(N)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-3-5-13(6-4-2)10(14)8-17-7-9(12)11(15)16/h3-4,9H,1-2,5-8,12H2,(H,15,16)
InChIKeyAPVOQAMBEUUTFL-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.33
Rot. Bonds9

About 2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385296) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385296
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESC=CCN(CC=C)C(=O)CSCC(N)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-3-5-13(6-4-2)10(14)8-17-7-9(12)11(15)16/h3-4,9H,1-2,5-8,12H2,(H,15,16)
InChIKeyAPVOQAMBEUUTFL-UHFFFAOYSA-N
XLogP0.33
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933473
2-(3-amino-2-methylpropyl)sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 66225906
(2R)-2-amino-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141256
2-amino-3-(2-chloroprop-2-enylsulfanyl)propanoic acid
CID 24696064
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
4-amino-3-methyl-N,N-bis(prop-2-enyl)butanamide
CID 81070887
(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141383
2-hydroxy-N,N-bis(prop-2-enyl)acetamide
CID 13241436
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide)
CID 87270826

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43385296) is 2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid is C=CCN(CC=C)C(=O)CSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is APVOQAMBEUUTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-5-13(6-4-2)10(14)8-17-7-9(12)11(15)16/h3-4,9H,1-2,5-8,12H2,(H,15,16).
What are the key properties of 2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 258.34 g/mol, XLogP of 0.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).