2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid

C21H29BrClNO9 — CID 135290175

About 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid

2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid (PubChem CID 135290175) has the molecular formula C21H29BrClNO9 and a molecular weight of 554.82 g/mol. Its IUPAC name is 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid
• PubChem CID: 135290175
• Molecular Formula: C21H29BrClNO9
• Molecular Weight: 554.82 g/mol
• Exact Mass: 553.07
• IUPAC Name: 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid
• SMILES: COCCCOc1cc([C@@H](O)CCC(NC(=O)OC(C)(C)C)(C(=O)O)C(=O)O)c(Br)cc1Cl
• InChI: InChI=1S/C21H29BrClNO9/c1-20(2,3)33-19(30)24-21(17(26)27,18(28)29)7-6-15(25)12-10-16(14(23)11-13(12)22)32-9-5-8-31-4/h10-11,15,25H,5-9H2,1-4H3,(H,24,30)(H,26,27)(H,28,29)/t15-/m0/s1
• InChIKey: KREKZGROTRRMBB-HNNXBMFYSA-N
• XLogP: 3.76
• TPSA: 151.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.82
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid?

The IUPAC name of 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid (CID 135290175) is 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid.

What is the SMILES notation for 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid?

The canonical SMILES for 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid is COCCCOc1cc([C@@H](O)CCC(NC(=O)OC(C)(C)C)(C(=O)O)C(=O)O)c(Br)cc1Cl.

What is the InChIKey of 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid?

The InChIKey is KREKZGROTRRMBB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29BrClNO9/c1-20(2,3)33-19(30)24-21(17(26)27,18(28)29)7-6-15(25)12-10-16(14(23)11-13(12)22)32-9-5-8-31-4/h10-11,15,25H,5-9H2,1-4H3,(H,24,30)(H,26,27)(H,28,29)/t15-/m0/s1.

What are the key properties of 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid?

2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid has a molecular weight of 554.82 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-hydroxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid is sourced from PubChem (CID 135290175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).