(4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate

C26H39N5O9 — CID 98276927

About (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate

(4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 98276927) has the molecular formula C26H39N5O9 and a molecular weight of 565.62 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 98276927
• Molecular Formula: C26H39N5O9
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.27
• IUPAC Name: (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H39N5O9/c1-15(2)12-20(30-22(33)16(3)29-25(36)40-26(5,6)7)23(34)27-13-21(32)28-17(4)24(35)39-14-18-8-10-19(11-9-18)31(37)38/h8-11,15-17,20H,12-14H2,1-7H3,(H,27,34)(H,28,32)(H,29,36)(H,30,33)/t16-,17-,20-/m0/s1
• InChIKey: JYMCGYKBRPUUDP-ZWOKBUDYSA-N
• XLogP: 1.70
• TPSA: 195.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate (CID 98276927) is (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate?

The InChIKey is JYMCGYKBRPUUDP-ZWOKBUDYSA-N. The full InChI is InChI=1S/C26H39N5O9/c1-15(2)12-20(30-22(33)16(3)29-25(36)40-26(5,6)7)23(34)27-13-21(32)28-17(4)24(35)39-14-18-8-10-19(11-9-18)31(37)38/h8-11,15-17,20H,12-14H2,1-7H3,(H,27,34)(H,28,32)(H,29,36)(H,30,33)/t16-,17-,20-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate?

(4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 565.62 g/mol, XLogP of 1.70, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 98276927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).