4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C34H37N3O9 — CID 118691145

About 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 118691145) has the molecular formula C34H37N3O9 and a molecular weight of 631.68 g/mol. Its IUPAC name is 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
• PubChem CID: 118691145
• Molecular Formula: C34H37N3O9
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.25
• IUPAC Name: 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
• SMILES: COc1ccc(C[C@H](NC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1
• InChI: InChI=1S/C34H37N3O9/c1-34(21-46-34)30(40)26(17-22-9-5-3-6-10-22)35-31(41)27(18-23-13-15-25(44-2)16-14-23)36-32(42)28(19-29(38)39)37-33(43)45-20-24-11-7-4-8-12-24/h3-16,26-28H,17-21H2,1-2H3,(H,35,41)(H,36,42)(H,37,43)(H,38,39)/t26-,27-,28?,34-/m0/s1
• InChIKey: FVMYHOGMKLWBMF-FBAFYRPBSA-N
• XLogP: 2.58
• TPSA: 172.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The IUPAC name of 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 118691145) is 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is COc1ccc(C[C@H](NC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1.

What is the InChIKey of 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The InChIKey is FVMYHOGMKLWBMF-FBAFYRPBSA-N. The full InChI is InChI=1S/C34H37N3O9/c1-34(21-46-34)30(40)26(17-22-9-5-3-6-10-22)35-31(41)27(18-23-13-15-25(44-2)16-14-23)36-32(42)28(19-29(38)39)37-33(43)45-20-24-11-7-4-8-12-24/h3-16,26-28H,17-21H2,1-2H3,(H,35,41)(H,36,42)(H,37,43)(H,38,39)/t26-,27-,28?,34-/m0/s1.

What are the key properties of 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 631.68 g/mol, XLogP of 2.58, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 118691145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).