(4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C27H43N3O5 — CID 91119521

About (4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 91119521) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 91119521
• Molecular Formula: C27H43N3O5
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.32
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(O)cc1
• InChI: InChI=1S/C27H43N3O5/c1-16(2)20(15-17(3)25(34)35)30(10)24(33)22(26(4,5)6)29-23(32)21(28-9)27(7,8)18-11-13-19(31)14-12-18/h11-16,20-22,28,31H,1-10H3,(H,29,32)(H,34,35)/t20-,21-,22-/m1/s1
• InChIKey: IHIGGFCKUZUDND-YPAWHYETSA-N
• XLogP: 3.30
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 91119521) is (4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

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

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(O)cc1.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is IHIGGFCKUZUDND-YPAWHYETSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-16(2)20(15-17(3)25(34)35)30(10)24(33)22(26(4,5)6)29-23(32)21(28-9)27(7,8)18-11-13-19(31)14-12-18/h11-16,20-22,28,31H,1-10H3,(H,29,32)(H,34,35)/t20-,21-,22-/m1/s1.

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

(4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 489.66 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 91119521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).