(2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid

C17H37N3O26P8 — CID 87259625

About (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid

(2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid (PubChem CID 87259625) has the molecular formula C17H37N3O26P8 and a molecular weight of 947.27 g/mol. Its IUPAC name is (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid
• PubChem CID: 87259625
• Molecular Formula: C17H37N3O26P8
• Molecular Weight: 947.27 g/mol
• Exact Mass: 946.96
• IUPAC Name: (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid
• SMILES: CCN(C(P(=O)(O)O)P(=O)(O)O)C(N([C@@H](Cc1ccccc1)C(=O)O)C(N(CC)C(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C17H37N3O26P8/c1-3-18(14(47(23,24)25)48(26,27)28)16(51(35,36)37,52(38,39)40)20(12(13(21)22)10-11-8-6-5-7-9-11)17(53(41,42)43,54(44,45)46)19(4-2)15(49(29,30)31)50(32,33)34/h5-9,12,14-15H,3-4,10H2,1-2H3,(H,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)(H2,41,42,43)(H2,44,45,46)/t12-/m0/s1
• InChIKey: IZWFQSYBBONKQA-LBPRGKRZSA-N
• XLogP: -2.16
• TPSA: 507.26 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.27
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid (CID 87259625) is (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid is CCN(C(P(=O)(O)O)P(=O)(O)O)C(N([C@@H](Cc1ccccc1)C(=O)O)C(N(CC)C(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid?

The InChIKey is IZWFQSYBBONKQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H37N3O26P8/c1-3-18(14(47(23,24)25)48(26,27)28)16(51(35,36)37,52(38,39)40)20(12(13(21)22)10-11-8-6-5-7-9-11)17(53(41,42)43,54(44,45)46)19(4-2)15(49(29,30)31)50(32,33)34/h5-9,12,14-15H,3-4,10H2,1-2H3,(H,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)(H2,38,39,40)(H2,41,42,43)(H2,44,45,46)/t12-/m0/s1.

What are the key properties of (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid?

(2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid has a molecular weight of 947.27 g/mol, XLogP of -2.16, 20 rotatable bonds, 17 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[bis[[diphosphonomethyl(ethyl)amino]-diphosphonomethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 87259625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).