Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate

C₃₆H₃₇N₃O₈ — CID 165116906

About Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate

Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate (PubChem CID 165116906) has the molecular formula C₃₆H₃₇N₃O₈ and a molecular weight of 639.71 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate
• PubChem CID: 165116906
• Molecular Formula: C₃₆H₃₇N₃O₈
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.26
• IUPAC Name: benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate
• SMILES: NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H37N3O8/c37-33(41)19-17-29(39-36(44)47-24-27-14-8-3-9-15-27)34(42)38-30(35(43)46-23-26-12-6-2-7-13-26)20-28-16-18-31(40)32(21-28)45-22-25-10-4-1-5-11-25/h1-16,18,21,29-30,40H,17,19-20,22-24H2,(H2,37,41)(H,38,42)(H,39,44)/t29-,30-/m0/s1
• InChIKey: ZKLAVKIUYOPGEE-KYJUHHDHSA-N
• XLogP: 4.30
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate?

The IUPAC name of Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate (CID 165116906) is benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate.

What is the SMILES notation for Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate?

The canonical SMILES for Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate is NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1.

What is the InChIKey of Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate?

The InChIKey is ZKLAVKIUYOPGEE-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H37N3O8/c37-33(41)19-17-29(39-36(44)47-24-27-14-8-3-9-15-27)34(42)38-30(35(43)46-23-26-12-6-2-7-13-26)20-28-16-18-31(40)32(21-28)45-22-25-10-4-1-5-11-25/h1-16,18,21,29-30,40H,17,19-20,22-24H2,(H2,37,41)(H,38,42)(H,39,44)/t29-,30-/m0/s1.

What are the key properties of Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate?

Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate has a molecular weight of 639.71 g/mol, XLogP of 4.30, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 165116906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165116906 — identifiers, structure, computed properties (public domain)

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