3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid

C16H23NO3S — CID 60831754

IUPAC3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CSCCc1ccccc1
InChIInChI=1S/C16H23NO3S/c1-13(2)17(10-8-16(19)20)15(18)12-21-11-9-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,19,20)
InChIKeyIPSMOBCRZUKRNO-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.67
Rot. Bonds9

About 3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 60831754) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID60831754
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CSCCc1ccccc1
InChIInChI=1S/C16H23NO3S/c1-13(2)17(10-8-16(19)20)15(18)12-21-11-9-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,19,20)
InChIKeyIPSMOBCRZUKRNO-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-hydroxyethyl)-2-(2-phenylethylsulfanyl)-N-propan-2-ylacetamide
CID 43572938
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
3-[(2-butylsulfanylacetyl)-propan-2-ylamino]propanoic acid
CID 60831611
3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid
CID 60831942
2-[methyl-[2-(2-phenylethylsulfanyl)acetyl]amino]propanoic acid
CID 62626571
N-(3-hydroxybutyl)-N-methyl-2-(2-phenylethylsulfanyl)acetamide
CID 115691637
2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid
CID 142214418
3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
CID 115341312
3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
CID 60831415
N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide
CID 80665156
3-[2-phenylmethoxypropanoyl(propan-2-yl)amino]propanoic acid
CID 60830240
3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid
CID 82329035

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid (CID 60831754) is 3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CSCCc1ccccc1.
What is the InChIKey of 3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is IPSMOBCRZUKRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13(2)17(10-8-16(19)20)15(18)12-21-11-9-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60831754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).