(4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid

C13H18NO5P — CID 67918808

IUPAC(4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid
SMILESCC(C=C(N)C(=O)OCc1ccccc1)CP(=O)(O)O
InChIInChI=1S/C13H18NO5P/c1-10(9-20(16,17)18)7-12(14)13(15)19-8-11-5-3-2-4-6-11/h2-7,10H,8-9,14H2,1H3,(H2,16,17,18)
InChIKeyDVEQOGWJZZWCBF-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.39
Rot. Bonds6

About (4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid

(4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid (PubChem CID 67918808) has the molecular formula C13H18NO5P and a molecular weight of 299.26 g/mol. Its IUPAC name is (4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid.

Molecular Properties

Compound Name(4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid
PubChem CID67918808
Molecular FormulaC13H18NO5P
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name(4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid
SMILESCC(C=C(N)C(=O)OCc1ccccc1)CP(=O)(O)O
InChIInChI=1S/C13H18NO5P/c1-10(9-20(16,17)18)7-12(14)13(15)19-8-11-5-3-2-4-6-11/h2-7,10H,8-9,14H2,1H3,(H2,16,17,18)
InChIKeyDVEQOGWJZZWCBF-UHFFFAOYSA-N
XLogP1.39
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid
CID 59235825
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl 5-methyl-2-oxohexanoate
CID 18370146
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947
1-phenylmethoxyethylphosphonic acid
CID 174787824
benzyl (2S)-2-aminopropanoate
CID 726858
azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid
CID 21123143
benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 155220245
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid?
The IUPAC name of (4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid (CID 67918808) is (4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid.
What is the SMILES notation for (4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid?
The canonical SMILES for (4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid is CC(C=C(N)C(=O)OCc1ccccc1)CP(=O)(O)O.
What is the InChIKey of (4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid?
The InChIKey is DVEQOGWJZZWCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO5P/c1-10(9-20(16,17)18)7-12(14)13(15)19-8-11-5-3-2-4-6-11/h2-7,10H,8-9,14H2,1H3,(H2,16,17,18).
What are the key properties of (4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid?
(4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid has a molecular weight of 299.26 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid is sourced from PubChem (CID 67918808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).