2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid

C12H20N2O3S — CID 54933473

IUPAC2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESC=CCN(CC=C)C(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C12H20N2O3S/c1-3-6-14(7-4-2)11(15)9-18-8-5-10(13)12(16)17/h3-4,10H,1-2,5-9,13H2,(H,16,17)
InChIKeyMKEFKUXVSKPAPP-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.72
Rot. Bonds10

About 2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 54933473) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID54933473
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESC=CCN(CC=C)C(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C12H20N2O3S/c1-3-6-14(7-4-2)11(15)9-18-8-5-10(13)12(16)17/h3-4,10H,1-2,5-9,13H2,(H,16,17)
InChIKeyMKEFKUXVSKPAPP-UHFFFAOYSA-N
XLogP0.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385296
2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933249
2-amino-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929861
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929403
2-(3-amino-2-methylpropyl)sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 66225906
2-amino-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 54933807
2-amino-4-(2,3-dichloroprop-2-enylsulfanyl)butanoic acid
CID 79173052
(2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid
CID 174396120
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
CID 87886710
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid (CID 54933473) is 2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid is C=CCN(CC=C)C(=O)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is MKEFKUXVSKPAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-6-14(7-4-2)11(15)9-18-8-5-10(13)12(16)17/h3-4,10H,1-2,5-9,13H2,(H,16,17).
What are the key properties of 2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 272.37 g/mol, XLogP of 0.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 54933473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).