2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid

C28H35ClN2O8 — CID 155894539

About 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid

2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid (PubChem CID 155894539) has the molecular formula C28H35ClN2O8 and a molecular weight of 563.05 g/mol. Its IUPAC name is 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid
• PubChem CID: 155894539
• Molecular Formula: C28H35ClN2O8
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.21
• IUPAC Name: 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid
• SMILES: CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1Cl)C(=O)OCc1ccc(CC(=O)O)cc1
• InChI: InChI=1S/C28H35ClN2O8/c1-28(2,3)39-27(36)31-23(25(34)37-17-20-13-11-19(12-14-20)16-24(32)33)10-6-7-15-30-26(35)38-18-21-8-4-5-9-22(21)29/h4-5,8-9,11-14,23H,6-7,10,15-18H2,1-3H3,(H,30,35)(H,31,36)(H,32,33)
• InChIKey: WYVWBHVSTAWWCQ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid (CID 155894539) is 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid is CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1Cl)C(=O)OCc1ccc(CC(=O)O)cc1.

What is the InChIKey of 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid?

The InChIKey is WYVWBHVSTAWWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O8/c1-28(2,3)39-27(36)31-23(25(34)37-17-20-13-11-19(12-14-20)16-24(32)33)10-6-7-15-30-26(35)38-18-21-8-4-5-9-22(21)29/h4-5,8-9,11-14,23H,6-7,10,15-18H2,1-3H3,(H,30,35)(H,31,36)(H,32,33).

What are the key properties of 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid?

2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid has a molecular weight of 563.05 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 155894539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).