1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate

C28H37ClN2O7 — CID 139535109

About 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate

1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 139535109) has the molecular formula C28H37ClN2O7 and a molecular weight of 549.06 g/mol. Its IUPAC name is 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
• PubChem CID: 139535109
• Molecular Formula: C28H37ClN2O7
• Molecular Weight: 549.06 g/mol
• Exact Mass: 548.23
• IUPAC Name: 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
• SMILES: CC(OC(=O)OC(CN)C(C)(C)C)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H37ClN2O7/c1-18(36-26(34)37-23(17-30)27(2,3)4)35-25(33)28(5,6)38-22-13-7-19(8-14-22)15-16-31-24(32)20-9-11-21(29)12-10-20/h7-14,18,23H,15-17,30H2,1-6H3,(H,31,32)
• InChIKey: VBKYLGFXDNGBQC-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 126.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.06
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?

The IUPAC name of 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate (CID 139535109) is 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate is CC(OC(=O)OC(CN)C(C)(C)C)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?

The InChIKey is VBKYLGFXDNGBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O7/c1-18(36-26(34)37-23(17-30)27(2,3)4)35-25(33)28(5,6)38-22-13-7-19(8-14-22)15-16-31-24(32)20-9-11-21(29)12-10-20/h7-14,18,23H,15-17,30H2,1-6H3,(H,31,32).

What are the key properties of 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?

1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 549.06 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 139535109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).