[1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid

C8H21NO7P2 — CID 162426140

IUPAC[1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid
SMILESCC(C)CNCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H21NO7P2/c1-7(2)6-9-5-3-4-8(10,17(11,12)13)18(14,15)16/h7,9-10H,3-6H2,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyLXSILKPNDPWEMR-UHFFFAOYSA-N
MW305.20 g/mol
LogP0.01
Rot. Bonds8

About [1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid

[1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid (PubChem CID 162426140) has the molecular formula C8H21NO7P2 and a molecular weight of 305.20 g/mol. Its IUPAC name is [1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid
PubChem CID162426140
Molecular FormulaC8H21NO7P2
Molecular Weight305.20 g/mol
Exact Mass305.08
IUPAC Name[1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid
SMILESCC(C)CNCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H21NO7P2/c1-7(2)6-9-5-3-4-8(10,17(11,12)13)18(14,15)16/h7,9-10H,3-6H2,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyLXSILKPNDPWEMR-UHFFFAOYSA-N
XLogP0.01
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.20
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dihydroxy-7-(2-methylpropylamino)heptanal
CID 87926306
[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 167049994
5,5-dimethyl-N-(2-methylpropyl)hexan-1-amine
CID 55071072
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hexane-1,5-diamine
CID 174676436
4-(2-methylpropylamino)butanoic acid
CID 18071581
4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 54104955
2-methyl-N-(3-propan-2-ylsulfonylpropyl)propan-1-amine
CID 64675618
5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid
CID 19091195
2-methyl-N-propylpropan-1-amine
CID 520943

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid (CID 162426140) is [1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid is CC(C)CNCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid?
The InChIKey is LXSILKPNDPWEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21NO7P2/c1-7(2)6-9-5-3-4-8(10,17(11,12)13)18(14,15)16/h7,9-10H,3-6H2,1-2H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid?
[1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid has a molecular weight of 305.20 g/mol, XLogP of 0.01, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 162426140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).