3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid

C14H19NO3S — CID 43091329

IUPAC3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)NCCCc1ccccc1
InChIInChI=1S/C14H19NO3S/c16-13(11-19-10-8-14(17)18)15-9-4-7-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,15,16)(H,17,18)
InChIKeyFAQCIQXVTVGZFN-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.94
Rot. Bonds9

About 3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid

3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid (PubChem CID 43091329) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid
PubChem CID43091329
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)NCCCc1ccccc1
InChIInChI=1S/C14H19NO3S/c16-13(11-19-10-8-14(17)18)15-9-4-7-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,15,16)(H,17,18)
InChIKeyFAQCIQXVTVGZFN-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
CID 60715884
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
2-(3-phenylpropylsulfanyl)-N-prop-2-enylacetamide
CID 78786828
N-(3-phenylpropyl)-3-sulfanylpropanamide
CID 107023597
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide
CID 8799270
2-(2-hydroxyethylamino)-N-(3-phenylpropyl)acetamide
CID 163571162
ethane;N-(3-phenylpropyl)-3-(3-phenylpropylamino)propanamide
CID 142168077
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid (CID 43091329) is 3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)NCCCc1ccccc1.
What is the InChIKey of 3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid?
The InChIKey is FAQCIQXVTVGZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-13(11-19-10-8-14(17)18)15-9-4-7-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid?
3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43091329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).