[(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid

C8H16NO6P — CID 54044871

IUPAC[(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid
SMILESCCOC(=O)[C@@](C)(N)CC(=O)CP(=O)(O)O
InChIInChI=1S/C8H16NO6P/c1-3-15-7(11)8(2,9)4-6(10)5-16(12,13)14/h3-5,9H2,1-2H3,(H2,12,13,14)/t8-/m0/s1
InChIKeyLOVWCIWDGTTXSN-QMMMGPOBSA-N
MW253.19 g/mol
LogP-0.60
Rot. Bonds6

About [(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid

[(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid (PubChem CID 54044871) has the molecular formula C8H16NO6P and a molecular weight of 253.19 g/mol. Its IUPAC name is [(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid.

Molecular Properties

Compound Name[(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid
PubChem CID54044871
Molecular FormulaC8H16NO6P
Molecular Weight253.19 g/mol
Exact Mass253.07
IUPAC Name[(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid
SMILESCCOC(=O)[C@@](C)(N)CC(=O)CP(=O)(O)O
InChIInChI=1S/C8H16NO6P/c1-3-15-7(11)8(2,9)4-6(10)5-16(12,13)14/h3-5,9H2,1-2H3,(H2,12,13,14)/t8-/m0/s1
InChIKeyLOVWCIWDGTTXSN-QMMMGPOBSA-N
XLogP-0.60
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725
(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
CID 22616007
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
CID 88616081
disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride
CID 175079860
(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid
CID 87331725

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid?
The IUPAC name of [(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid (CID 54044871) is [(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid.
What is the SMILES notation for [(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid?
The canonical SMILES for [(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid is CCOC(=O)[C@@](C)(N)CC(=O)CP(=O)(O)O.
What is the InChIKey of [(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid?
The InChIKey is LOVWCIWDGTTXSN-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16NO6P/c1-3-15-7(11)8(2,9)4-6(10)5-16(12,13)14/h3-5,9H2,1-2H3,(H2,12,13,14)/t8-/m0/s1.
What are the key properties of [(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid?
[(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid has a molecular weight of 253.19 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid is sourced from PubChem (CID 54044871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).