3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid

C14H19NO3S — CID 60989313

IUPAC3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESCc1cccc(CSCC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C14H19NO3S/c1-11-4-3-5-12(8-11)9-19-10-13(16)15(2)7-6-14(17)18/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyUNMDRSKJEJGNHN-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.16
Rot. Bonds7

About 3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid

3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid (PubChem CID 60989313) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
PubChem CID60989313
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESCc1cccc(CSCC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C14H19NO3S/c1-11-4-3-5-12(8-11)9-19-10-13(16)15(2)7-6-14(17)18/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyUNMDRSKJEJGNHN-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid (CID 60989313) is 3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid is Cc1cccc(CSCC(=O)N(C)CCC(=O)O)c1.
What is the InChIKey of 3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The InChIKey is UNMDRSKJEJGNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-4-3-5-12(8-11)9-19-10-13(16)15(2)7-6-14(17)18/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid?
3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 60989313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).