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

C20H29N3O5 — CID 59763595

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

(3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide (PubChem CID 59763595) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide
• PubChem CID: 59763595
• Molecular Formula: C20H29N3O5
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.21
• IUPAC Name: (3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide
• SMILES: CCNC(=O)[C@H](CC(C)C)NC(=O)C1O[C@@H]1C(=O)NCCc1ccc(O)cc1
• InChI: InChI=1S/C20H29N3O5/c1-4-21-18(25)15(11-12(2)3)23-20(27)17-16(28-17)19(26)22-10-9-13-5-7-14(24)8-6-13/h5-8,12,15-17,24H,4,9-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17?/m0/s1
• InChIKey: AKWOWJYVPGEUBO-PYNWJHIZSA-N
• XLogP: 0.49
• TPSA: 120.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	0.49
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)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide?

The IUPAC name of (3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide (CID 59763595) is (3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide.

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

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

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

The InChIKey is AKWOWJYVPGEUBO-PYNWJHIZSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-4-21-18(25)15(11-12(2)3)23-20(27)17-16(28-17)19(26)22-10-9-13-5-7-14(24)8-6-13/h5-8,12,15-17,24H,4,9-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17?/m0/s1.

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

(3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide has a molecular weight of 391.47 g/mol, XLogP of 0.49, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide is sourced from PubChem (CID 59763595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).