4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid

C22H24NO4P — CID 54064649

IUPAC4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid
SMILESCC(CCC(=O)O)(NP(=O)(O)Cc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C22H24NO4P/c1-22(14-13-21(24)25,20-12-11-18-9-5-6-10-19(18)15-20)23-28(26,27)16-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyMCCMYUKNTMQNSK-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.89
Rot. Bonds8

About 4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid

4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid (PubChem CID 54064649) has the molecular formula C22H24NO4P and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid.

Molecular Properties

Compound Name4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid
PubChem CID54064649
Molecular FormulaC22H24NO4P
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid
SMILESCC(CCC(=O)O)(NP(=O)(O)Cc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C22H24NO4P/c1-22(14-13-21(24)25,20-12-11-18-9-5-6-10-19(18)15-20)23-28(26,27)16-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyMCCMYUKNTMQNSK-UHFFFAOYSA-N
XLogP4.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid?
The IUPAC name of 4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid (CID 54064649) is 4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid.
What is the SMILES notation for 4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid?
The canonical SMILES for 4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid is CC(CCC(=O)O)(NP(=O)(O)Cc1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of 4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid?
The InChIKey is MCCMYUKNTMQNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO4P/c1-22(14-13-21(24)25,20-12-11-18-9-5-6-10-19(18)15-20)23-28(26,27)16-17-7-3-2-4-8-17/h2-12,15H,13-14,16H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of 4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid?
4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid has a molecular weight of 397.41 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(hydroxy)phosphoryl]amino]-4-naphthalen-2-ylpentanoic acid is sourced from PubChem (CID 54064649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).