2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid

C16H21NO3S — CID 43360290

IUPAC2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid
SMILESCC(NC(=O)CCCSc1ccccc1)(C(=O)O)C1CC1
InChIInChI=1S/C16H21NO3S/c1-16(15(19)20,12-9-10-12)17-14(18)8-5-11-21-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyIICZAVXGXQVVRS-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.93
Rot. Bonds8

About 2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid

2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid (PubChem CID 43360290) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid
PubChem CID43360290
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid
SMILESCC(NC(=O)CCCSc1ccccc1)(C(=O)O)C1CC1
InChIInChI=1S/C16H21NO3S/c1-16(15(19)20,12-9-10-12)17-14(18)8-5-11-21-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyIICZAVXGXQVVRS-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid (CID 43360290) is 2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid is CC(NC(=O)CCCSc1ccccc1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid?
The InChIKey is IICZAVXGXQVVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-16(15(19)20,12-9-10-12)17-14(18)8-5-11-21-13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid?
2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid has a molecular weight of 307.41 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4-phenylsulfanylbutanoylamino)propanoic acid is sourced from PubChem (CID 43360290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).