(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid

C25H41NO4Si — CID 25109995

About (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid

(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid (PubChem CID 25109995) has the molecular formula C25H41NO4Si and a molecular weight of 447.69 g/mol. Its IUPAC name is (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid
• PubChem CID: 25109995
• Molecular Formula: C25H41NO4Si
• Molecular Weight: 447.69 g/mol
• Exact Mass: 447.28
• IUPAC Name: (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid
• SMILES: C=CC[C@@H](CC(=O)N(CCO[Si](C(C)C)(C(C)C)C(C)C)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H41NO4Si/c1-8-12-23(25(28)29)17-24(27)26(18-22-13-10-9-11-14-22)15-16-30-31(19(2)3,20(4)5)21(6)7/h8-11,13-14,19-21,23H,1,12,15-18H2,2-7H3,(H,28,29)/t23-/m0/s1
• InChIKey: PWYNXPBUOILUIZ-QHCPKHFHSA-N
• XLogP: 5.87
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.69
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid?

The IUPAC name of (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid (CID 25109995) is (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid.

What is the SMILES notation for (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid?

The canonical SMILES for (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid is C=CC[C@@H](CC(=O)N(CCO[Si](C(C)C)(C(C)C)C(C)C)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid?

The InChIKey is PWYNXPBUOILUIZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H41NO4Si/c1-8-12-23(25(28)29)17-24(27)26(18-22-13-10-9-11-14-22)15-16-30-31(19(2)3,20(4)5)21(6)7/h8-11,13-14,19-21,23H,1,12,15-18H2,2-7H3,(H,28,29)/t23-/m0/s1.

What are the key properties of (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid?

(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid has a molecular weight of 447.69 g/mol, XLogP of 5.87, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoic acid is sourced from PubChem (CID 25109995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).