2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid

C9H15NO3S — CID 43086545

IUPAC2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid
SMILESC=CCNC(=O)C(C)SC(C)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-4-5-10-8(11)6(2)14-7(3)9(12)13/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyODHOWGICSMOHTO-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.88
Rot. Bonds6

About 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid

2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid (PubChem CID 43086545) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid
PubChem CID43086545
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid
SMILESC=CCNC(=O)C(C)SC(C)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-4-5-10-8(11)6(2)14-7(3)9(12)13/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyODHOWGICSMOHTO-UHFFFAOYSA-N
XLogP0.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 58883098
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-prop-2-enylpropanamide
CID 75402794
2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
(2S)-2-chloro-N-prop-2-enylpropanamide
CID 14203945
(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide
CID 90762380
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483
2-[[1-(hydroxymethyl)cyclohexyl]amino]-N-prop-2-enylpropanamide
CID 55082317
2-(carbamoylamino)-3-methyl-N-prop-2-enylbutanamide
CID 60636446

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid (CID 43086545) is 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid is C=CCNC(=O)C(C)SC(C)C(=O)O.
What is the InChIKey of 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid?
The InChIKey is ODHOWGICSMOHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-4-5-10-8(11)6(2)14-7(3)9(12)13/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid?
2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43086545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).