(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid

C26H23FN2O5 — CID 177498272

IUPAC(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESO=Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H23FN2O5/c27-21-12-8-18(9-13-21)14-22(28-24(31)20-10-6-19(16-30)7-11-20)25(32)29-23(26(33)34)15-17-4-2-1-3-5-17/h1-13,16,22-23H,14-15H2,(H,28,31)(H,29,32)(H,33,34)/t22-,23-/m0/s1
InChIKeyNTXRDICQNVRJEY-GOTSBHOMSA-N
MW462.48 g/mol
LogP2.79
Rot. Bonds10

About (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 177498272) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID177498272
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Name(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESO=Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H23FN2O5/c27-21-12-8-18(9-13-21)14-22(28-24(31)20-10-6-19(16-30)7-11-20)25(32)29-23(26(33)34)15-17-4-2-1-3-5-17/h1-13,16,22-23H,14-15H2,(H,28,31)(H,29,32)(H,33,34)/t22-,23-/m0/s1
InChIKeyNTXRDICQNVRJEY-GOTSBHOMSA-N
XLogP2.79
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 56643483
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-(propylamino)benzoyl]amino]propanoyl]amino]propanoic acid
CID 174522397
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid
CID 174508075
(2S)-2-[[(2R)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]propanoate
CID 2282480
(2R)-2-[[(2R)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]propanoate
CID 2282482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid (CID 177498272) is (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid is O=Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NTXRDICQNVRJEY-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H23FN2O5/c27-21-12-8-18(9-13-21)14-22(28-24(31)20-10-6-19(16-30)7-11-20)25(32)29-23(26(33)34)15-17-4-2-1-3-5-17/h1-13,16,22-23H,14-15H2,(H,28,31)(H,29,32)(H,33,34)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 462.48 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 177498272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).