2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid

C14H17NO3S — CID 43360325

IUPAC2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
SMILESCC(NC(=O)CSc1ccccc1)(C(=O)O)C1CC1
InChIInChI=1S/C14H17NO3S/c1-14(13(17)18,10-7-8-10)15-12(16)9-19-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyKTHMUQSXKLFTEE-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.15
Rot. Bonds6

About 2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid

2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid (PubChem CID 43360325) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
PubChem CID43360325
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
SMILESCC(NC(=O)CSc1ccccc1)(C(=O)O)C1CC1
InChIInChI=1S/C14H17NO3S/c1-14(13(17)18,10-7-8-10)15-12(16)9-19-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyKTHMUQSXKLFTEE-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid (CID 43360325) is 2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid is CC(NC(=O)CSc1ccccc1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid?
The InChIKey is KTHMUQSXKLFTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(13(17)18,10-7-8-10)15-12(16)9-19-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid?
2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(2-phenylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 43360325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).