(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

About (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 10792564) has the molecular formula C22H22F3N5O6S and a molecular weight of 541.51 g/mol. Its IUPAC name is (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name	(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID	10792564
Molecular Formula	C22H22F3N5O6S
Molecular Weight	541.51 g/mol
Exact Mass	541.12
IUPAC Name	(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILES	[H]/N=C(\N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3C(F)(F)F)C(=O)O)C2)cc1
InChI	InChI=1S/C22H22F3N5O6S/c23-22(24,25)15-3-1-2-4-18(15)37(34,35)30-17(21(32)33)11-28-19(31)10-14-9-16(29-36-14)12-5-7-13(8-6-12)20(26)27/h1-8,14,17,30H,9-11H2,(H3,26,27)(H,28,31)(H,32,33)/t14-,17+/m1/s1
InChIKey	RMCKIUNDLQGNRA-PBHICJAKSA-N
XLogP	1.42
TPSA	184.03 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 10792564) is (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is [H]/N=C(\N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3C(F)(F)F)C(=O)O)C2)cc1.

What is the InChIKey of (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The InChIKey is RMCKIUNDLQGNRA-PBHICJAKSA-N. The full InChI is InChI=1S/C22H22F3N5O6S/c23-22(24,25)15-3-1-2-4-18(15)37(34,35)30-17(21(32)33)11-28-19(31)10-14-9-16(29-36-14)12-5-7-13(8-6-12)20(26)27/h1-8,14,17,30H,9-11H2,(H3,26,27)(H,28,31)(H,32,33)/t14-,17+/m1/s1.

What are the key properties of (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 541.51 g/mol, XLogP of 1.42, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 10792564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).