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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Related Compounds

4-[[benzyl(hydroxy)phosphoryl]amino]-4-phenylhexanoic acid
CID 57180154
3-(methylamino)-3-naphthalen-2-ylbutanoic acid
CID 65236663
4-methyl-4-(naphthalene-2-carbonylamino)pentanoic acid
CID 62041314
2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid
CID 54197699
2-benzamido-2-naphthalen-2-ylpropanoic acid
CID 156695246
2-methyl-2-naphthalen-2-yl-3-phenylpropanoyl chloride
CID 117048269
benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl]phosphonamidic acid
CID 54530386
3-(ethylamino)-3-naphthalen-2-ylbutan-1-ol
CID 65240126
(2R)-2-hydroxy-2-naphthalen-2-ylpropanal
CID 122375981
(2R)-2-amino-N-benzyl-N-methyl-2-naphthalen-2-ylpropanamide
CID 22880268
3-(2-naphthalen-2-ylethylamino)propanoic acid
CID 115218333
5-(naphthalen-2-ylamino)pentanoic acid
CID 28972022

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).