[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate

C28H35ClN2O8 — CID 139547520

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 139547520) has the molecular formula C28H35ClN2O8 and a molecular weight of 563.05 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
• PubChem CID: 139547520
• Molecular Formula: C28H35ClN2O8
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.21
• IUPAC Name: [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H35ClN2O8/c1-18(31-26(35)39-27(2,3)4)24(33)36-17-37-25(34)28(5,6)38-22-13-7-19(8-14-22)15-16-30-23(32)20-9-11-21(29)12-10-20/h7-14,18H,15-17H2,1-6H3,(H,30,32)(H,31,35)/t18-/m0/s1
• InChIKey: OVQBQEQZIATWNM-SFHVURJKSA-N
• XLogP: 4.43
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	4.43
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 [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?

The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate (CID 139547520) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?

The InChIKey is OVQBQEQZIATWNM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H35ClN2O8/c1-18(31-26(35)39-27(2,3)4)24(33)36-17-37-25(34)28(5,6)38-22-13-7-19(8-14-22)15-16-30-23(32)20-9-11-21(29)12-10-20/h7-14,18H,15-17H2,1-6H3,(H,30,32)(H,31,35)/t18-/m0/s1.

What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate?

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 563.05 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 139547520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).