(2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

C22H24FN3O6S — CID 56643483

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)c1ccc([18F])cc1
InChIInChI=1S/C22H24FN3O6S/c23-15-8-6-14(7-9-15)19(28)24-16(10-13-4-2-1-3-5-13)20(29)26-18(12-33)21(30)25-17(11-27)22(31)32/h1-9,16-18,27,33H,10-12H2,(H,24,28)(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18-/m0/s1/i23-1
InChIKeyQQOFHPPYAYCNKT-PZBJEHEESA-N
MW476.52 g/mol
LogP0.14
Rot. Bonds11

About (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 56643483) has the molecular formula C22H24FN3O6S and a molecular weight of 476.52 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID56643483
Molecular FormulaC22H24FN3O6S
Molecular Weight476.52 g/mol
Exact Mass476.14
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)c1ccc([18F])cc1
InChIInChI=1S/C22H24FN3O6S/c23-15-8-6-14(7-9-15)19(28)24-16(10-13-4-2-1-3-5-13)20(29)26-18(12-33)21(30)25-17(11-27)22(31)32/h1-9,16-18,27,33H,10-12H2,(H,24,28)(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18-/m0/s1/i23-1
InChIKeyQQOFHPPYAYCNKT-PZBJEHEESA-N
XLogP0.14
TPSA144.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 177498272
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18746968
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 22657360
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19955267
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
(2S)-2-[2-(4-fluorobenzoyl)hydrazinyl]-3-phenylpropanoic acid
CID 171561206
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-(propylamino)benzoyl]amino]propanoyl]amino]propanoic acid
CID 174522397
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 145457308
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (CID 56643483) is (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O)c1ccc([18F])cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is QQOFHPPYAYCNKT-PZBJEHEESA-N. The full InChI is InChI=1S/C22H24FN3O6S/c23-15-8-6-14(7-9-15)19(28)24-16(10-13-4-2-1-3-5-13)20(29)26-18(12-33)21(30)25-17(11-27)22(31)32/h1-9,16-18,27,33H,10-12H2,(H,24,28)(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18-/m0/s1/i23-1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 476.52 g/mol, XLogP of 0.14, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 56643483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).