methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H27Cl2N3O7 — CID 131723029

About methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 131723029) has the molecular formula C24H27Cl2N3O7 and a molecular weight of 540.40 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 131723029
• Molecular Formula: C24H27Cl2N3O7
• Molecular Weight: 540.40 g/mol
• Exact Mass: 539.12
• IUPAC Name: methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1c(Cl)cc(C(=O)NCc2cccc(O)c2)cc1Cl
• InChI: InChI=1S/C24H27Cl2N3O7/c1-24(2,3)36-23(34)28-12-18(22(33)35-4)29-21(32)19-16(25)9-14(10-17(19)26)20(31)27-11-13-6-5-7-15(30)8-13/h5-10,18,30H,11-12H2,1-4H3,(H,27,31)(H,28,34)(H,29,32)/t18-/m0/s1
• InChIKey: NBOIKASOYUKMHL-SFHVURJKSA-N
• XLogP: 3.43
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.40
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 131723029) is methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1c(Cl)cc(C(=O)NCc2cccc(O)c2)cc1Cl.

What is the InChIKey of methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is NBOIKASOYUKMHL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27Cl2N3O7/c1-24(2,3)36-23(34)28-12-18(22(33)35-4)29-21(32)19-16(25)9-14(10-17(19)26)20(31)27-11-13-6-5-7-15(30)8-13/h5-10,18,30H,11-12H2,1-4H3,(H,27,31)(H,28,34)(H,29,32)/t18-/m0/s1.

What are the key properties of methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 540.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 131723029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).