methyl 2-(4-phenylsulfanylbutanoylamino)propanoate

C14H19NO3S — CID 60638193

IUPACmethyl 2-(4-phenylsulfanylbutanoylamino)propanoate
SMILESCOC(=O)C(C)NC(=O)CCCSc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-11(14(17)18-2)15-13(16)9-6-10-19-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,15,16)
InChIKeyBBAKSCGDZJDLBD-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.24
Rot. Bonds7

About methyl 2-(4-phenylsulfanylbutanoylamino)propanoate

methyl 2-(4-phenylsulfanylbutanoylamino)propanoate (PubChem CID 60638193) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-(4-phenylsulfanylbutanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-phenylsulfanylbutanoylamino)propanoate
PubChem CID60638193
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-(4-phenylsulfanylbutanoylamino)propanoate
SMILESCOC(=O)C(C)NC(=O)CCCSc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-11(14(17)18-2)15-13(16)9-6-10-19-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,15,16)
InChIKeyBBAKSCGDZJDLBD-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid
CID 107821033
methyl 2-(2-phenylsulfanylethylamino)propanoate
CID 20791940
methyl (2R)-2-(3-phenoxypropanoylamino)propanoate
CID 113257886
N-ethoxy-4-phenylsulfanylbutanamide
CID 60717776
methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate
CID 43405741
N-[(2S)-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 94665540
N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide
CID 65036802
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
ethyl 2-(4-phenylsulfanylbutanoylamino)acetate
CID 14708923
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192
methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-phenylsulfanylbutanoylamino)propanoate?
The IUPAC name of methyl 2-(4-phenylsulfanylbutanoylamino)propanoate (CID 60638193) is methyl 2-(4-phenylsulfanylbutanoylamino)propanoate.
What is the SMILES notation for methyl 2-(4-phenylsulfanylbutanoylamino)propanoate?
The canonical SMILES for methyl 2-(4-phenylsulfanylbutanoylamino)propanoate is COC(=O)C(C)NC(=O)CCCSc1ccccc1.
What is the InChIKey of methyl 2-(4-phenylsulfanylbutanoylamino)propanoate?
The InChIKey is BBAKSCGDZJDLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11(14(17)18-2)15-13(16)9-6-10-19-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-(4-phenylsulfanylbutanoylamino)propanoate?
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate has a molecular weight of 281.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-phenylsulfanylbutanoylamino)propanoate is sourced from PubChem (CID 60638193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).