[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate

C11H16NO7P — CID 121288700

IUPAC[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate
SMILESCC(=O)[C@@H](N)Cc1ccc(O)c(OCOP(=O)(O)O)c1
InChIInChI=1S/C11H16NO7P/c1-7(13)9(12)4-8-2-3-10(14)11(5-8)18-6-19-20(15,16)17/h2-3,5,9,14H,4,6,12H2,1H3,(H2,15,16,17)/t9-/m0/s1
InChIKeyVKHPUHKUQCPMKY-VIFPVBQESA-N
MW305.22 g/mol
LogP0.30
Rot. Bonds7

About [5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate

[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate (PubChem CID 121288700) has the molecular formula C11H16NO7P and a molecular weight of 305.22 g/mol. Its IUPAC name is [5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate
PubChem CID121288700
Molecular FormulaC11H16NO7P
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Name[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate
SMILESCC(=O)[C@@H](N)Cc1ccc(O)c(OCOP(=O)(O)O)c1
InChIInChI=1S/C11H16NO7P/c1-7(13)9(12)4-8-2-3-10(14)11(5-8)18-6-19-20(15,16)17/h2-3,5,9,14H,4,6,12H2,1H3,(H2,15,16,17)/t9-/m0/s1
InChIKeyVKHPUHKUQCPMKY-VIFPVBQESA-N
XLogP0.30
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
CID 167659155
2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid
CID 121282423
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
CID 141453550
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid
CID 163965464
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
CID 71750297
(3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid
CID 126677647
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
2-amino-3-(4-hydroxy-3-methylphenyl)propanamide
CID 90701123

Frequently Asked Questions

What is the IUPAC name of [5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate?
The IUPAC name of [5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate (CID 121288700) is [5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate?
The canonical SMILES for [5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate is CC(=O)[C@@H](N)Cc1ccc(O)c(OCOP(=O)(O)O)c1.
What is the InChIKey of [5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate?
The InChIKey is VKHPUHKUQCPMKY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16NO7P/c1-7(13)9(12)4-8-2-3-10(14)11(5-8)18-6-19-20(15,16)17/h2-3,5,9,14H,4,6,12H2,1H3,(H2,15,16,17)/t9-/m0/s1.
What are the key properties of [5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate?
[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate has a molecular weight of 305.22 g/mol, XLogP of 0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate is sourced from PubChem (CID 121288700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).