[6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium

C17H25NO5P+ — CID 154067772

IUPAC[6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium
SMILESCC(C)(C)c1ccc(CC(O)([PH+]=O)C(CCC(N)=O)C(=O)O)cc1
InChIInChI=1S/C17H24NO5P/c1-16(2,3)12-6-4-11(5-7-12)10-17(22,24-23)13(15(20)21)8-9-14(18)19/h4-7,13,22H,8-10H2,1-3H3,(H2,18,19)(H,20,21)/p+1
InChIKeyUVYFZISFYBFBKN-UHFFFAOYSA-O
MW354.36 g/mol
LogP2.21
Rot. Bonds8

About [6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium

[6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium (PubChem CID 154067772) has the molecular formula C17H25NO5P+ and a molecular weight of 354.36 g/mol. Its IUPAC name is [6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium.

Molecular Properties

Compound Name[6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium
PubChem CID154067772
Molecular FormulaC17H25NO5P+
Molecular Weight354.36 g/mol
Exact Mass354.15
IUPAC Name[6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium
SMILESCC(C)(C)c1ccc(CC(O)([PH+]=O)C(CCC(N)=O)C(=O)O)cc1
InChIInChI=1S/C17H24NO5P/c1-16(2,3)12-6-4-11(5-7-12)10-17(22,24-23)13(15(20)21)8-9-14(18)19/h4-7,13,22H,8-10H2,1-3H3,(H2,18,19)(H,20,21)/p+1
InChIKeyUVYFZISFYBFBKN-UHFFFAOYSA-O
XLogP2.21
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.21
H-Bond Donors ≤ 53
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 [6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium?
The IUPAC name of [6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium (CID 154067772) is [6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium.
What is the SMILES notation for [6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium?
The canonical SMILES for [6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium is CC(C)(C)c1ccc(CC(O)([PH+]=O)C(CCC(N)=O)C(=O)O)cc1.
What is the InChIKey of [6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium?
The InChIKey is UVYFZISFYBFBKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24NO5P/c1-16(2,3)12-6-4-11(5-7-12)10-17(22,24-23)13(15(20)21)8-9-14(18)19/h4-7,13,22H,8-10H2,1-3H3,(H2,18,19)(H,20,21)/p+1.
What are the key properties of [6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium?
[6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium has a molecular weight of 354.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-1-(4-tert-butylphenyl)-3-carboxy-2-hydroxy-6-oxohexan-2-yl]-oxophosphanium is sourced from PubChem (CID 154067772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).