2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid

C25H34NO6P — CID 13373225

IUPAC2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(NCCCCC(CP(=O)(O)CCCCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C25H34NO6P/c27-24(28)23(20-33(30,31)18-10-8-13-21-11-3-1-4-12-21)16-7-9-17-26-25(29)32-19-22-14-5-2-6-15-22/h1-6,11-12,14-15,23H,7-10,13,16-20H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeySODQCIJQQIMOSJ-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.08
Rot. Bonds15

About 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid

2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 13373225) has the molecular formula C25H34NO6P and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID13373225
Molecular FormulaC25H34NO6P
Molecular Weight475.52 g/mol
Exact Mass475.21
IUPAC Name2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(NCCCCC(CP(=O)(O)CCCCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C25H34NO6P/c27-24(28)23(20-33(30,31)18-10-8-13-21-11-3-1-4-12-21)16-7-9-17-26-25(29)32-19-22-14-5-2-6-15-22/h1-6,11-12,14-15,23H,7-10,13,16-20H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeySODQCIJQQIMOSJ-UHFFFAOYSA-N
XLogP5.08
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 19090857
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11659997
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl N-[4-[4-[(4R)-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pentyl]phenyl]butyl]carbamate
CID 66859905
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 13373225) is 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid is O=C(NCCCCC(CP(=O)(O)CCCCc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is SODQCIJQQIMOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34NO6P/c27-24(28)23(20-33(30,31)18-10-8-13-21-11-3-1-4-12-21)16-7-9-17-26-25(29)32-19-22-14-5-2-6-15-22/h1-6,11-12,14-15,23H,7-10,13,16-20H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid?
2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 475.52 g/mol, XLogP of 5.08, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 13373225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).