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

C23H25Cl2N3O7 — CID 68819977

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

(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 68819977) has the molecular formula C23H25Cl2N3O7 and a molecular weight of 526.37 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 68819977
• Molecular Formula: C23H25Cl2N3O7
• Molecular Weight: 526.37 g/mol
• Exact Mass: 525.11
• IUPAC Name: (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC[C@H](NC(=O)c1c(Cl)cc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O
• InChI: InChI=1S/C23H25Cl2N3O7/c1-23(2,3)35-22(34)27-11-17(21(32)33)28-20(31)18-15(24)8-13(9-16(18)25)19(30)26-10-12-5-4-6-14(29)7-12/h4-9,17,29H,10-11H2,1-3H3,(H,26,30)(H,27,34)(H,28,31)(H,32,33)/t17-/m0/s1
• InChIKey: ARGUHMWUIVEVKP-KRWDZBQOSA-N
• XLogP: 3.34
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.37
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 68819977) is (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

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

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

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

The InChIKey is ARGUHMWUIVEVKP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25Cl2N3O7/c1-23(2,3)35-22(34)27-11-17(21(32)33)28-20(31)18-15(24)8-13(9-16(18)25)19(30)26-10-12-5-4-6-14(29)7-12/h4-9,17,29H,10-11H2,1-3H3,(H,26,30)(H,27,34)(H,28,31)(H,32,33)/t17-/m0/s1.

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

(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 526.37 g/mol, XLogP of 3.34, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 68819977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).