(2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid

C26H20Cl2N2O4 — CID 59121698

IUPAC(2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H20Cl2N2O4/c27-19-6-8-21(22(28)15-19)25(31)30(23(26(32)33)14-17-4-2-1-3-5-17)16-20-7-9-24(34-20)18-10-12-29-13-11-18/h1-13,15,23H,14,16H2,(H,32,33)/t23-/m0/s1
InChIKeyJDAHBERNHBFBHO-QHCPKHFHSA-N
MW495.36 g/mol
LogP5.99
Rot. Bonds8

About (2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid

(2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 59121698) has the molecular formula C26H20Cl2N2O4 and a molecular weight of 495.36 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid
PubChem CID59121698
Molecular FormulaC26H20Cl2N2O4
Molecular Weight495.36 g/mol
Exact Mass494.08
IUPAC Name(2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H20Cl2N2O4/c27-19-6-8-21(22(28)15-19)25(31)30(23(26(32)33)14-17-4-2-1-3-5-17)16-20-7-9-24(34-20)18-10-12-29-13-11-18/h1-13,15,23H,14,16H2,(H,32,33)/t23-/m0/s1
InChIKeyJDAHBERNHBFBHO-QHCPKHFHSA-N
XLogP5.99
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.36
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid (CID 59121698) is (2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)o1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is JDAHBERNHBFBHO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4/c27-19-6-8-21(22(28)15-19)25(31)30(23(26(32)33)14-17-4-2-1-3-5-17)16-20-7-9-24(34-20)18-10-12-29-13-11-18/h1-13,15,23H,14,16H2,(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid?
(2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 495.36 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 59121698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).