methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate

C19H33BrN4O7 — CID 11432197

About methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate (PubChem CID 11432197) has the molecular formula C19H33BrN4O7 and a molecular weight of 509.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate
• PubChem CID: 11432197
• Molecular Formula: C19H33BrN4O7
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.15
• IUPAC Name: methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@H](CBr)NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C19H33BrN4O7/c1-10(2)14(17(28)30-7)24-16(27)12(8-20)23-13(25)9-21-15(26)11(3)22-18(29)31-19(4,5)6/h10-12,14H,8-9H2,1-7H3,(H,21,26)(H,22,29)(H,23,25)(H,24,27)/t11-,12-,14-/m0/s1
• InChIKey: BOYZHKRQLVXFLL-OBJOEFQTSA-N
• XLogP: 0.21
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate (CID 11432197) is methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](CBr)NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate?

The InChIKey is BOYZHKRQLVXFLL-OBJOEFQTSA-N. The full InChI is InChI=1S/C19H33BrN4O7/c1-10(2)14(17(28)30-7)24-16(27)12(8-20)23-13(25)9-21-15(26)11(3)22-18(29)31-19(4,5)6/h10-12,14H,8-9H2,1-7H3,(H,21,26)(H,22,29)(H,23,25)(H,24,27)/t11-,12-,14-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate has a molecular weight of 509.40 g/mol, XLogP of 0.21, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-3-bromo-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 11432197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).