2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane

C21H39N2O3P — CID 156728526

IUPAC2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane
SMILESCC.CCCCc1c(CCN(C)C)cn(C(CC(C)C)C(=O)O)c(=O)c1P
InChIInChI=1S/C19H33N2O3P.C2H6/c1-6-7-8-15-14(9-10-20(4)5)12-21(18(22)17(15)25)16(19(23)24)11-13(2)3;1-2/h12-13,16H,6-11,25H2,1-5H3,(H,23,24);1-2H3
InChIKeyUGQBXPMUNXYMTI-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.49
Rot. Bonds10

About 2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane

2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane (PubChem CID 156728526) has the molecular formula C21H39N2O3P and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane.

Molecular Properties

Compound Name2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane
PubChem CID156728526
Molecular FormulaC21H39N2O3P
Molecular Weight398.53 g/mol
Exact Mass398.27
IUPAC Name2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane
SMILESCC.CCCCc1c(CCN(C)C)cn(C(CC(C)C)C(=O)O)c(=O)c1P
InChIInChI=1S/C19H33N2O3P.C2H6/c1-6-7-8-15-14(9-10-20(4)5)12-21(18(22)17(15)25)16(19(23)24)11-13(2)3;1-2/h12-13,16H,6-11,25H2,1-5H3,(H,23,24);1-2H3
InChIKeyUGQBXPMUNXYMTI-UHFFFAOYSA-N
XLogP3.49
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane?
The IUPAC name of 2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane (CID 156728526) is 2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane.
What is the SMILES notation for 2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane?
The canonical SMILES for 2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane is CC.CCCCc1c(CCN(C)C)cn(C(CC(C)C)C(=O)O)c(=O)c1P.
What is the InChIKey of 2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane?
The InChIKey is UGQBXPMUNXYMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N2O3P.C2H6/c1-6-7-8-15-14(9-10-20(4)5)12-21(18(22)17(15)25)16(19(23)24)11-13(2)3;1-2/h12-13,16H,6-11,25H2,1-5H3,(H,23,24);1-2H3.
What are the key properties of 2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane?
2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane has a molecular weight of 398.53 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-butyl-5-[2-(dimethylamino)ethyl]-2-oxo-3-phosphanyl-1-pyridinyl]-4-methylpentanoic acid;ethane is sourced from PubChem (CID 156728526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).