[3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C16H29NO8P2 — CID 11080410

IUPAC[3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCCCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C16H29NO8P2/c1-2-3-11-17(12-7-14-25-15-8-5-4-6-9-15)13-10-16(18,26(19,20)21)27(22,23)24/h4-6,8-9,18H,2-3,7,10-14H2,1H3,(H2,19,20,21)(H2,22,23,24)
InChIKeyTVNFJIFNBOSWEF-UHFFFAOYSA-N
MW425.36 g/mol
LogP1.95
Rot. Bonds13

About [3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 11080410) has the molecular formula C16H29NO8P2 and a molecular weight of 425.36 g/mol. Its IUPAC name is [3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID11080410
Molecular FormulaC16H29NO8P2
Molecular Weight425.36 g/mol
Exact Mass425.14
IUPAC Name[3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCCCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C16H29NO8P2/c1-2-3-11-17(12-7-14-25-15-8-5-4-6-9-15)13-10-16(18,26(19,20)21)27(22,23)24/h4-6,8-9,18H,2-3,7,10-14H2,1H3,(H2,19,20,21)(H2,22,23,24)
InChIKeyTVNFJIFNBOSWEF-UHFFFAOYSA-N
XLogP1.95
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 11080410) is [3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is CCCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is TVNFJIFNBOSWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO8P2/c1-2-3-11-17(12-7-14-25-15-8-5-4-6-9-15)13-10-16(18,26(19,20)21)27(22,23)24/h4-6,8-9,18H,2-3,7,10-14H2,1H3,(H2,19,20,21)(H2,22,23,24).
What are the key properties of [3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 425.36 g/mol, XLogP of 1.95, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[butyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 11080410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).