4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid

C15H21NO3S — CID 62043500

IUPAC4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCSc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-15(2,10-8-14(18)19)16-13(17)9-11-20-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXQTOKLZHXVBCBB-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.93
Rot. Bonds8

About 4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid

4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid (PubChem CID 62043500) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid
PubChem CID62043500
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCSc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-15(2,10-8-14(18)19)16-13(17)9-11-20-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXQTOKLZHXVBCBB-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid (CID 62043500) is 4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCSc1ccccc1.
What is the InChIKey of 4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid?
The InChIKey is XQTOKLZHXVBCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,10-8-14(18)19)16-13(17)9-11-20-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid?
4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid has a molecular weight of 295.40 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 4-methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid is sourced from PubChem (CID 62043500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).