benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate

C29H37NO7 — CID 11005740

About benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate

benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate (PubChem CID 11005740) has the molecular formula C29H37NO7 and a molecular weight of 511.62 g/mol. Its IUPAC name is benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate
• PubChem CID: 11005740
• Molecular Formula: C29H37NO7
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.26
• IUPAC Name: benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)OC(Cc1cccc(O)c1)C(=O)OCc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C29H37NO7/c1-29(2,3)37-28(34)30-25(22-14-8-5-9-15-22)27(33)36-24(18-21-13-10-16-23(31)17-21)26(32)35-19-20-11-6-4-7-12-20/h4,6-7,10-13,16-17,22,24-25,31H,5,8-9,14-15,18-19H2,1-3H3,(H,30,34)/t24?,25-/m0/s1
• InChIKey: YRXALAJHYBYSMP-BBMPLOMVSA-N
• XLogP: 5.06
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate?

The IUPAC name of benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate (CID 11005740) is benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate.

What is the SMILES notation for benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate?

The canonical SMILES for benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate is CC(C)(C)OC(=O)N[C@H](C(=O)OC(Cc1cccc(O)c1)C(=O)OCc1ccccc1)C1CCCCC1.

What is the InChIKey of benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate?

The InChIKey is YRXALAJHYBYSMP-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H37NO7/c1-29(2,3)37-28(34)30-25(22-14-8-5-9-15-22)27(33)36-24(18-21-13-10-16-23(31)17-21)26(32)35-19-20-11-6-4-7-12-20/h4,6-7,10-13,16-17,22,24-25,31H,5,8-9,14-15,18-19H2,1-3H3,(H,30,34)/t24?,25-/m0/s1.

What are the key properties of benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate?

benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate has a molecular weight of 511.62 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 11005740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).