(3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide

C22H33N3O5 — CID 59763547

About (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide

(3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide (PubChem CID 59763547) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide
• PubChem CID: 59763547
• Molecular Formula: C22H33N3O5
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.24
• IUPAC Name: (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide
• SMILES: CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)C1O[C@@H]1C(=O)NCCc1ccc(O)cc1
• InChI: InChI=1S/C22H33N3O5/c1-13(2)11-17(20(27)24-12-14(3)4)25-22(29)19-18(30-19)21(28)23-10-9-15-5-7-16(26)8-6-15/h5-8,13-14,17-19,26H,9-12H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)/t17-,18-,19?/m0/s1
• InChIKey: SAUKXPDLEWDMMN-ADUPEVMXSA-N
• XLogP: 1.12
• TPSA: 120.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide?

The IUPAC name of (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide (CID 59763547) is (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide.

What is the SMILES notation for (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide?

The canonical SMILES for (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide is CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)C1O[C@@H]1C(=O)NCCc1ccc(O)cc1.

What is the InChIKey of (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide?

The InChIKey is SAUKXPDLEWDMMN-ADUPEVMXSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-13(2)11-17(20(27)24-12-14(3)4)25-22(29)19-18(30-19)21(28)23-10-9-15-5-7-16(26)8-6-15/h5-8,13-14,17-19,26H,9-12H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)/t17-,18-,19?/m0/s1.

What are the key properties of (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide?

(3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide has a molecular weight of 419.52 g/mol, XLogP of 1.12, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide is sourced from PubChem (CID 59763547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).