methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid

About methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid

methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 89159234) has the molecular formula C24H25F3N2O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID	89159234
Molecular Formula	C24H25F3N2O6
Molecular Weight	494.47 g/mol
Exact Mass	494.17
IUPAC Name	methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILES	COC(=O)[C@@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C1(N)CCC1.O=C(O)C(F)(F)F
InChI	InChI=1S/C22H24N2O4.C2HF3O2/c1-28-21(27)19(22(23)11-4-12-22)24-20(26)16-9-7-15(8-10-16)5-2-3-6-17-13-18(17)14-25;3-2(4,5)1(6)7/h7-10,17-19,25H,4,11-14,23H2,1H3,(H,24,26);(H,6,7)/t17-,18+,19-;/m1./s1
InChIKey	WXMISNUYWDNEKQ-CVEUAIMDSA-N
XLogP	1.46
TPSA	138.95 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 89159234) is methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C1(N)CCC1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid?

The InChIKey is WXMISNUYWDNEKQ-CVEUAIMDSA-N. The full InChI is InChI=1S/C22H24N2O4.C2HF3O2/c1-28-21(27)19(22(23)11-4-12-22)24-20(26)16-9-7-15(8-10-16)5-2-3-6-17-13-18(17)14-25;3-2(4,5)1(6)7/h7-10,17-19,25H,4,11-14,23H2,1H3,(H,24,26);(H,6,7)/t17-,18+,19-;/m1./s1.

What are the key properties of methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid?

methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 494.47 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(1-aminocyclobutyl)-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89159234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).