2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid

C27H32F2N6O5S — CID 87913365

IUPAC2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid
SMILESC[C@@H](N(NC(=O)OC(C)(C)C)C(=S)NC(C)(C(=O)O)c1ccccc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C27H32F2N6O5S/c1-17(27(39,14-34-16-30-15-31-34)20-12-11-19(28)13-21(20)29)35(33-24(38)40-25(2,3)4)23(41)32-26(5,22(36)37)18-9-7-6-8-10-18/h6-13,15-17,39H,14H2,1-5H3,(H,32,41)(H,33,38)(H,36,37)/t17-,26?,27-/m1/s1
InChIKeyJSXJXBINTZUOSK-OZDZDLSQSA-N
MW590.65 g/mol
LogP3.45
Rot. Bonds8

About 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid

2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid (PubChem CID 87913365) has the molecular formula C27H32F2N6O5S and a molecular weight of 590.65 g/mol. Its IUPAC name is 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid
PubChem CID87913365
Molecular FormulaC27H32F2N6O5S
Molecular Weight590.65 g/mol
Exact Mass590.21
IUPAC Name2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid
SMILESC[C@@H](N(NC(=O)OC(C)(C)C)C(=S)NC(C)(C(=O)O)c1ccccc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C27H32F2N6O5S/c1-17(27(39,14-34-16-30-15-31-34)20-12-11-19(28)13-21(20)29)35(33-24(38)40-25(2,3)4)23(41)32-26(5,22(36)37)18-9-7-6-8-10-18/h6-13,15-17,39H,14H2,1-5H3,(H,32,41)(H,33,38)(H,36,37)/t17-,26?,27-/m1/s1
InChIKeyJSXJXBINTZUOSK-OZDZDLSQSA-N
XLogP3.45
TPSA141.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.65
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid (CID 87913365) is 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid is C[C@@H](N(NC(=O)OC(C)(C)C)C(=S)NC(C)(C(=O)O)c1ccccc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid?
The InChIKey is JSXJXBINTZUOSK-OZDZDLSQSA-N. The full InChI is InChI=1S/C27H32F2N6O5S/c1-17(27(39,14-34-16-30-15-31-34)20-12-11-19(28)13-21(20)29)35(33-24(38)40-25(2,3)4)23(41)32-26(5,22(36)37)18-9-7-6-8-10-18/h6-13,15-17,39H,14H2,1-5H3,(H,32,41)(H,33,38)(H,36,37)/t17-,26?,27-/m1/s1.
What are the key properties of 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid?
2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid has a molecular weight of 590.65 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 87913365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).