6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid

C21H33N2O7P — CID 22717925

IUPAC6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid
SMILESNCCCCC(OP(=O)(O)C(NC(=O)CCc1ccccc1)C1CCOCC1)C(=O)O
InChIInChI=1S/C21H33N2O7P/c22-13-5-4-8-18(21(25)26)30-31(27,28)20(17-11-14-29-15-12-17)23-19(24)10-9-16-6-2-1-3-7-16/h1-3,6-7,17-18,20H,4-5,8-15,22H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyFVVMQOMCVHZDPF-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.27
Rot. Bonds13

About 6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid

6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid (PubChem CID 22717925) has the molecular formula C21H33N2O7P and a molecular weight of 456.48 g/mol. Its IUPAC name is 6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid.

Molecular Properties

Compound Name6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid
PubChem CID22717925
Molecular FormulaC21H33N2O7P
Molecular Weight456.48 g/mol
Exact Mass456.20
IUPAC Name6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid
SMILESNCCCCC(OP(=O)(O)C(NC(=O)CCc1ccccc1)C1CCOCC1)C(=O)O
InChIInChI=1S/C21H33N2O7P/c22-13-5-4-8-18(21(25)26)30-31(27,28)20(17-11-14-29-15-12-17)23-19(24)10-9-16-6-2-1-3-7-16/h1-3,6-7,17-18,20H,4-5,8-15,22H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyFVVMQOMCVHZDPF-UHFFFAOYSA-N
XLogP2.27
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid?
The IUPAC name of 6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid (CID 22717925) is 6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid.
What is the SMILES notation for 6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid?
The canonical SMILES for 6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid is NCCCCC(OP(=O)(O)C(NC(=O)CCc1ccccc1)C1CCOCC1)C(=O)O.
What is the InChIKey of 6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid?
The InChIKey is FVVMQOMCVHZDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O7P/c22-13-5-4-8-18(21(25)26)30-31(27,28)20(17-11-14-29-15-12-17)23-19(24)10-9-16-6-2-1-3-7-16/h1-3,6-7,17-18,20H,4-5,8-15,22H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid?
6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid has a molecular weight of 456.48 g/mol, XLogP of 2.27, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid is sourced from PubChem (CID 22717925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).