2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid

C23H38NO4P — CID 70426452

IUPAC2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CP(=O)(O)C(CC1CCCCC1)NCCc1ccccc1)C(=O)O
InChIInChI=1S/C23H38NO4P/c1-18(2)15-21(23(25)26)17-29(27,28)22(16-20-11-7-4-8-12-20)24-14-13-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22,24H,4,7-8,11-17H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyWLLINZHXZKVWFG-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.13
Rot. Bonds12

About 2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid

2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid (PubChem CID 70426452) has the molecular formula C23H38NO4P and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
PubChem CID70426452
Molecular FormulaC23H38NO4P
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CP(=O)(O)C(CC1CCCCC1)NCCc1ccccc1)C(=O)O
InChIInChI=1S/C23H38NO4P/c1-18(2)15-21(23(25)26)17-29(27,28)22(16-20-11-7-4-8-12-20)24-14-13-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22,24H,4,7-8,11-17H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyWLLINZHXZKVWFG-UHFFFAOYSA-N
XLogP5.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-methyl-2-(2-sulfanylethyl)pentanamide
CID 18666607
1-cyclobutyl-N-(2-phenylethyl)propan-2-amine
CID 115705957
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-4-hydroxy-2-(2-methylpropyl)-5-sulfanylpentanamide
CID 18666605
methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate
CID 10790865
2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid
CID 15735629
N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 22422546
[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
CID 70426731
2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid
CID 70426751
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
1-cyclopropyl-N-(2-phenylethyl)ethanamine
CID 43178582
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide
CID 21311155
2-benzyl-4-methylpentanoic acid
CID 15416243

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid (CID 70426452) is 2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid is CC(C)CC(CP(=O)(O)C(CC1CCCCC1)NCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid?
The InChIKey is WLLINZHXZKVWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38NO4P/c1-18(2)15-21(23(25)26)17-29(27,28)22(16-20-11-7-4-8-12-20)24-14-13-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22,24H,4,7-8,11-17H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid?
2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid has a molecular weight of 423.53 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 70426452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).