[[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid

C21H34N3O9P — CID 137361361

About [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid

[[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid (PubChem CID 137361361) has the molecular formula C21H34N3O9P and a molecular weight of 503.49 g/mol. Its IUPAC name is [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid.

Molecular Properties

• Compound Name: [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid
• PubChem CID: 137361361
• Molecular Formula: C21H34N3O9P
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.20
• IUPAC Name: [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)O)[C@@H](CC)N(C=O)OCOP(=O)(O)OCc1ccccc1
• InChI: InChI=1S/C21H34N3O9P/c1-3-5-7-12-18(20(26)22-14-23-21(27)28)19(4-2)24(15-25)31-16-33-34(29,30)32-13-17-10-8-6-9-11-17/h6,8-11,15,18-19,23H,3-5,7,12-14,16H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)/t18-,19-/m1/s1
• InChIKey: QVIROBVTWDOZHE-RTBURBONSA-N
• XLogP: 2.98
• TPSA: 163.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid?

The IUPAC name of [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid (CID 137361361) is [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid.

What is the SMILES notation for [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid?

The canonical SMILES for [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid is CCCCC[C@@H](C(=O)NCNC(=O)O)[C@@H](CC)N(C=O)OCOP(=O)(O)OCc1ccccc1.

What is the InChIKey of [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid?

The InChIKey is QVIROBVTWDOZHE-RTBURBONSA-N. The full InChI is InChI=1S/C21H34N3O9P/c1-3-5-7-12-18(20(26)22-14-23-21(27)28)19(4-2)24(15-25)31-16-33-34(29,30)32-13-17-10-8-6-9-11-17/h6,8-11,15,18-19,23H,3-5,7,12-14,16H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)/t18-,19-/m1/s1.

What are the key properties of [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid?

[[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid has a molecular weight of 503.49 g/mol, XLogP of 2.98, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid is sourced from PubChem (CID 137361361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).