[4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid

C13H19N2O6P — CID 23506654

IUPAC[4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid
SMILESCC(N)C(=O)CC(NC(=O)OCc1ccccc1)P(=O)(O)O
InChIInChI=1S/C13H19N2O6P/c1-9(14)11(16)7-12(22(18,19)20)15-13(17)21-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8,14H2,1H3,(H,15,17)(H2,18,19,20)
InChIKeyDAFKEOBBIZGMFW-UHFFFAOYSA-N
MW330.28 g/mol
LogP0.72
Rot. Bonds7

About [4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid

[4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid (PubChem CID 23506654) has the molecular formula C13H19N2O6P and a molecular weight of 330.28 g/mol. Its IUPAC name is [4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid.

Molecular Properties

Compound Name[4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid
PubChem CID23506654
Molecular FormulaC13H19N2O6P
Molecular Weight330.28 g/mol
Exact Mass330.10
IUPAC Name[4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid
SMILESCC(N)C(=O)CC(NC(=O)OCc1ccccc1)P(=O)(O)O
InChIInChI=1S/C13H19N2O6P/c1-9(14)11(16)7-12(22(18,19)20)15-13(17)21-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8,14H2,1H3,(H,15,17)(H2,18,19,20)
InChIKeyDAFKEOBBIZGMFW-UHFFFAOYSA-N
XLogP0.72
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
CID 10020078
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid?
The IUPAC name of [4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid (CID 23506654) is [4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid.
What is the SMILES notation for [4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid?
The canonical SMILES for [4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid is CC(N)C(=O)CC(NC(=O)OCc1ccccc1)P(=O)(O)O.
What is the InChIKey of [4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid?
The InChIKey is DAFKEOBBIZGMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O6P/c1-9(14)11(16)7-12(22(18,19)20)15-13(17)21-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8,14H2,1H3,(H,15,17)(H2,18,19,20).
What are the key properties of [4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid?
[4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid has a molecular weight of 330.28 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid is sourced from PubChem (CID 23506654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).