(E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C23H43N3O4 — CID 10194714

About (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 10194714) has the molecular formula C23H43N3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 10194714
• Molecular Formula: C23H43N3O4
• Molecular Weight: 425.61 g/mol
• Exact Mass: 425.33
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CCC(CC)(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)N(C)C
• InChI: InChI=1S/C23H43N3O4/c1-12-23(13-2,25(9)10)21(30)24-18(22(6,7)8)19(27)26(11)17(15(3)4)14-16(5)20(28)29/h14-15,17-18H,12-13H2,1-11H3,(H,24,30)(H,28,29)/b16-14+/t17-,18-/m1/s1
• InChIKey: XOVNNCIPCHSGBD-JPHOHROUSA-N
• XLogP: 3.15
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.61
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 10194714) is (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(CC)(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)N(C)C.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is XOVNNCIPCHSGBD-JPHOHROUSA-N. The full InChI is InChI=1S/C23H43N3O4/c1-12-23(13-2,25(9)10)21(30)24-18(22(6,7)8)19(27)26(11)17(15(3)4)14-16(5)20(28)29/h14-15,17-18H,12-13H2,1-11H3,(H,24,30)(H,28,29)/b16-14+/t17-,18-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 425.61 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10194714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).