(2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C21H22Cl2N2O3 — CID 51997906

About (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51997906) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51997906
• Molecular Formula: C21H22Cl2N2O3
• Molecular Weight: 421.32 g/mol
• Exact Mass: 420.10
• IUPAC Name: (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)Oc1c(Cl)cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1Cl
• InChI: InChI=1S/C21H22Cl2N2O3/c1-12(2)28-20-16(22)7-13(8-17(20)23)10-24-19(21(26)27)9-14-11-25-18-6-4-3-5-15(14)18/h3-8,11-12,19,24-25H,9-10H2,1-2H3,(H,26,27)/t19-/m0/s1
• InChIKey: XHSAMXFOJAVOQP-IBGZPJMESA-N
• XLogP: 5.05
• TPSA: 74.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.32
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51997906) is (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is CC(C)Oc1c(Cl)cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1Cl.

What is the InChIKey of (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is XHSAMXFOJAVOQP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-12(2)28-20-16(22)7-13(8-17(20)23)10-24-19(21(26)27)9-14-11-25-18-6-4-3-5-15(14)18/h3-8,11-12,19,24-25H,9-10H2,1-2H3,(H,26,27)/t19-/m0/s1.

What are the key properties of (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 421.32 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51997906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).