(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

C20H29Br2N3O6 — CID 70577005

About (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (PubChem CID 70577005) has the molecular formula C20H29Br2N3O6 and a molecular weight of 567.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
• PubChem CID: 70577005
• Molecular Formula: C20H29Br2N3O6
• Molecular Weight: 567.28 g/mol
• Exact Mass: 565.04
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
• InChI: InChI=1S/C20H29Br2N3O6/c1-20(2,3)31-19(30)25-14(6-4-5-7-23)17(27)24-15(18(28)29)10-11-8-12(21)16(26)13(22)9-11/h8-9,14-15,26H,4-7,10,23H2,1-3H3,(H,24,27)(H,25,30)(H,28,29)/t14-,15-/m0/s1
• InChIKey: IMMZEQJWGLCUBL-GJZGRUSLSA-N
• XLogP: 3.05
• TPSA: 150.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.28
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (CID 70577005) is (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?

The InChIKey is IMMZEQJWGLCUBL-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H29Br2N3O6/c1-20(2,3)31-19(30)25-14(6-4-5-7-23)17(27)24-15(18(28)29)10-11-8-12(21)16(26)13(22)9-11/h8-9,14-15,26H,4-7,10,23H2,1-3H3,(H,24,27)(H,25,30)(H,28,29)/t14-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid has a molecular weight of 567.28 g/mol, XLogP of 3.05, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 70577005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).