[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid

C9H21NO9P2 — CID 59449901

IUPAC[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
SMILESCOCCOCCNC(=O)CCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21NO9P2/c1-18-6-7-19-5-4-10-8(11)2-3-9(20(12,13)14)21(15,16)17/h9H,2-7H2,1H3,(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyOOOBZONHWHPNFW-UHFFFAOYSA-N
MW349.21 g/mol
LogP-0.77
Rot. Bonds11

About [4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid

[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid (PubChem CID 59449901) has the molecular formula C9H21NO9P2 and a molecular weight of 349.21 g/mol. Its IUPAC name is [4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
PubChem CID59449901
Molecular FormulaC9H21NO9P2
Molecular Weight349.21 g/mol
Exact Mass349.07
IUPAC Name[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
SMILESCOCCOCCNC(=O)CCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21NO9P2/c1-18-6-7-19-5-4-10-8(11)2-3-9(20(12,13)14)21(15,16)17/h9H,2-7H2,1H3,(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyOOOBZONHWHPNFW-UHFFFAOYSA-N
XLogP-0.77
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 5-0.77
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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Related Compounds

[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 59449890
3-methoxy-N-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 166969109
5-hydroxy-4-(hydroxymethyl)-N-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 58205613
[4-[2-[2-[2-[2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 59449910
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[2-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]butanediamide
CID 50942114
N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide
CID 107027119
N-(2-methoxyethyl)-3-(3-methylbutoxy)propanamide
CID 166039715
3-(2-methoxyethoxy)-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]propanamide
CID 169159557
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pentanamide
CID 134259653
N-[2-(2-methoxyethoxy)ethyl]-2-methylbutanamide
CID 59789572
N-[2-(2-methoxyethoxy)ethyl]-4,4-dimethylpentanamide
CID 139430629
N-(3-aminobutyl)-3-(2-methoxyethoxy)propanamide;hydrochloride
CID 119498989

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid (CID 59449901) is [4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid is COCCOCCNC(=O)CCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
The InChIKey is OOOBZONHWHPNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO9P2/c1-18-6-7-19-5-4-10-8(11)2-3-9(20(12,13)14)21(15,16)17/h9H,2-7H2,1H3,(H,10,11)(H2,12,13,14)(H2,15,16,17).
What are the key properties of [4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid?
[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid has a molecular weight of 349.21 g/mol, XLogP of -0.77, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 59449901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).