(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid

C25H24N2O4S — CID 10160977

IUPAC(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid
SMILESC[C@@H](NC(=O)Cc1cccnc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C25H24N2O4S/c1-17(27-23(28)15-19-6-5-13-26-16-19)25(31)32-22(24(29)30)14-18-9-11-21(12-10-18)20-7-3-2-4-8-20/h2-13,16-17,22H,14-15H2,1H3,(H,27,28)(H,29,30)/t17-,22-/m1/s1
InChIKeyFBWPHUYTCDPWIA-VGOFRKELSA-N
MW448.54 g/mol
LogP3.75
Rot. Bonds9

About (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid

(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid (PubChem CID 10160977) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid
PubChem CID10160977
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid
SMILESC[C@@H](NC(=O)Cc1cccnc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C25H24N2O4S/c1-17(27-23(28)15-19-6-5-13-26-16-19)25(31)32-22(24(29)30)14-18-9-11-21(12-10-18)20-7-3-2-4-8-20/h2-13,16-17,22H,14-15H2,1H3,(H,27,28)(H,29,30)/t17-,22-/m1/s1
InChIKeyFBWPHUYTCDPWIA-VGOFRKELSA-N
XLogP3.75
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid (CID 10160977) is (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid is C[C@@H](NC(=O)Cc1cccnc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid?
The InChIKey is FBWPHUYTCDPWIA-VGOFRKELSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-17(27-23(28)15-19-6-5-13-26-16-19)25(31)32-22(24(29)30)14-18-9-11-21(12-10-18)20-7-3-2-4-8-20/h2-13,16-17,22H,14-15H2,1H3,(H,27,28)(H,29,30)/t17-,22-/m1/s1.
What are the key properties of (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid?
(2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid has a molecular weight of 448.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-phenylphenyl)-2-[(2R)-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]sulfanylpropanoic acid is sourced from PubChem (CID 10160977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).