tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate

C42H63NO7 — CID 59850491

About tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate

tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate (PubChem CID 59850491) has the molecular formula C42H63NO7 and a molecular weight of 693.97 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate
• PubChem CID: 59850491
• Molecular Formula: C42H63NO7
• Molecular Weight: 693.97 g/mol
• Exact Mass: 693.46
• IUPAC Name: tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccc(OC)c2)cc1)C(=O)OC(C)(C)C)[C@@](C)(O)CCO
• InChI: InChI=1S/C42H63NO7/c1-7-8-9-12-15-20-35(45)21-16-13-10-11-14-17-23-37(42(5,48)28-29-44)39(46)43-38(40(47)50-41(2,3)4)30-32-24-26-33(27-25-32)34-19-18-22-36(31-34)49-6/h17-19,22-27,31,37-38,44,48H,7-16,20-21,28-30H2,1-6H3,(H,43,46)/b23-17+/t37-,38+,42+/m1/s1
• InChIKey: XVARBEXJYNITPV-HDYLNGRBSA-N
• XLogP: 8.31
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.97
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate (CID 59850491) is tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccc(OC)c2)cc1)C(=O)OC(C)(C)C)[C@@](C)(O)CCO.

What is the InChIKey of tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate?

The InChIKey is XVARBEXJYNITPV-HDYLNGRBSA-N. The full InChI is InChI=1S/C42H63NO7/c1-7-8-9-12-15-20-35(45)21-16-13-10-11-14-17-23-37(42(5,48)28-29-44)39(46)43-38(40(47)50-41(2,3)4)30-32-24-26-33(27-25-32)34-19-18-22-36(31-34)49-6/h17-19,22-27,31,37-38,44,48H,7-16,20-21,28-30H2,1-6H3,(H,43,46)/b23-17+/t37-,38+,42+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate?

tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate has a molecular weight of 693.97 g/mol, XLogP of 8.31, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate is sourced from PubChem (CID 59850491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).