methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate

C26H34N2O7 — CID 7072729

About methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate

methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate (PubChem CID 7072729) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
• PubChem CID: 7072729
• Molecular Formula: C26H34N2O7
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.24
• IUPAC Name: methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)[C@@H](C)O
• InChI: InChI=1S/C26H34N2O7/c1-17(29)22(24(31)33-5)28-23(30)21(27-25(32)34-16-19-9-7-6-8-10-19)15-18-11-13-20(14-12-18)35-26(2,3)4/h6-14,17,21-22,29H,15-16H2,1-5H3,(H,27,32)(H,28,30)/t17-,21-,22+/m1/s1
• InChIKey: JLDJTQOVMYHETR-YHYVQYDKSA-N
• XLogP: 2.74
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?

The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate (CID 7072729) is methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate.

What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?

The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)[C@@H](C)O.

What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?

The InChIKey is JLDJTQOVMYHETR-YHYVQYDKSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-17(29)22(24(31)33-5)28-23(30)21(27-25(32)34-16-19-9-7-6-8-10-19)15-18-11-13-20(14-12-18)35-26(2,3)4/h6-14,17,21-22,29H,15-16H2,1-5H3,(H,27,32)(H,28,30)/t17-,21-,22+/m1/s1.

What are the key properties of methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate?

methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate has a molecular weight of 486.57 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate is sourced from PubChem (CID 7072729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).