2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid

C15H19NO3S — CID 119203061

IUPAC2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid
SMILESCc1ccc(SCC(=O)N(C2CC2)C(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO3S/c1-10-3-7-13(8-4-10)20-9-14(17)16(12-5-6-12)11(2)15(18)19/h3-4,7-8,11-12H,5-6,9H2,1-2H3,(H,18,19)
InChIKeyLTXBHTPVJCOVQB-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.55
Rot. Bonds6

About 2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid

2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 119203061) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid
PubChem CID119203061
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid
SMILESCc1ccc(SCC(=O)N(C2CC2)C(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO3S/c1-10-3-7-13(8-4-10)20-9-14(17)16(12-5-6-12)11(2)15(18)19/h3-4,7-8,11-12H,5-6,9H2,1-2H3,(H,18,19)
InChIKeyLTXBHTPVJCOVQB-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid (CID 119203061) is 2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid is Cc1ccc(SCC(=O)N(C2CC2)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is LTXBHTPVJCOVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-3-7-13(8-4-10)20-9-14(17)16(12-5-6-12)11(2)15(18)19/h3-4,7-8,11-12H,5-6,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid?
2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 119203061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).