butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate

C23H42N4O8 — CID 89339422

About butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate

butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate (PubChem CID 89339422) has the molecular formula C23H42N4O8 and a molecular weight of 502.61 g/mol. Its IUPAC name is butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
• PubChem CID: 89339422
• Molecular Formula: C23H42N4O8
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.30
• IUPAC Name: butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
• SMILES: CCCCOC(=O)[C@H](CC(C)C)NC(=O)C(CO)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H42N4O8/c1-7-8-11-34-21(32)16(12-14(2)3)25-20(31)17(13-28)26-19(30)15(9-10-18(24)29)27-22(33)35-23(4,5)6/h14-17,28H,7-13H2,1-6H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,33)/t15-,16-,17?/m0/s1
• InChIKey: WNWPEUVKWCUKNB-PYNWJHIZSA-N
• XLogP: 0.50
• TPSA: 186.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

The IUPAC name of butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate (CID 89339422) is butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate is CCCCOC(=O)[C@H](CC(C)C)NC(=O)C(CO)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

The InChIKey is WNWPEUVKWCUKNB-PYNWJHIZSA-N. The full InChI is InChI=1S/C23H42N4O8/c1-7-8-11-34-21(32)16(12-14(2)3)25-20(31)17(13-28)26-19(30)15(9-10-18(24)29)27-22(33)35-23(4,5)6/h14-17,28H,7-13H2,1-6H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,33)/t15-,16-,17?/m0/s1.

What are the key properties of butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate has a molecular weight of 502.61 g/mol, XLogP of 0.50, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 89339422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).