3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide

C22H25ClFN3O4 — CID 164532131

About 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide

3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide (PubChem CID 164532131) has the molecular formula C22H25ClFN3O4 and a molecular weight of 449.91 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide
• PubChem CID: 164532131
• Molecular Formula: C22H25ClFN3O4
• Molecular Weight: 449.91 g/mol
• Exact Mass: 449.15
• IUPAC Name: 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide
• SMILES: NC(=O)C(=O)C(CC1CC1)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
• InChI: InChI=1S/C22H25ClFN3O4/c23-15-7-5-14(16(24)11-15)6-8-19(28)26-18(10-13-3-4-13)22(31)27-17(9-12-1-2-12)20(29)21(25)30/h5-8,11-13,17-18H,1-4,9-10H2,(H2,25,30)(H,26,28)(H,27,31)/b8-6+/t17?,18-/m0/s1
• InChIKey: SSTVXMQKKVFHOD-JVYZEVHLSA-N
• XLogP: 2.12
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.91
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide?

The IUPAC name of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide (CID 164532131) is 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide.

What is the SMILES notation for 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide?

The canonical SMILES for 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide is NC(=O)C(=O)C(CC1CC1)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F.

What is the InChIKey of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide?

The InChIKey is SSTVXMQKKVFHOD-JVYZEVHLSA-N. The full InChI is InChI=1S/C22H25ClFN3O4/c23-15-7-5-14(16(24)11-15)6-8-19(28)26-18(10-13-3-4-13)22(31)27-17(9-12-1-2-12)20(29)21(25)30/h5-8,11-13,17-18H,1-4,9-10H2,(H2,25,30)(H,26,28)(H,27,31)/b8-6+/t17?,18-/m0/s1.

What are the key properties of 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide?

3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide has a molecular weight of 449.91 g/mol, XLogP of 2.12, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide is sourced from PubChem (CID 164532131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).