2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid

C14H27O4P — CID 15735629

IUPAC2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid
SMILESCC(C)CP(=O)(O)CC(CC1CCCCC1)C(=O)O
InChIInChI=1S/C14H27O4P/c1-11(2)9-19(17,18)10-13(14(15)16)8-12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPGRSJJLHFBNAEM-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.58
Rot. Bonds7

About 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid

2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid (PubChem CID 15735629) has the molecular formula C14H27O4P and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid
PubChem CID15735629
Molecular FormulaC14H27O4P
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Name2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid
SMILESCC(C)CP(=O)(O)CC(CC1CCCCC1)C(=O)O
InChIInChI=1S/C14H27O4P/c1-11(2)9-19(17,18)10-13(14(15)16)8-12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPGRSJJLHFBNAEM-UHFFFAOYSA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic 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

(Z)-3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 15735587
3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 54259580
bis(2-methylpropyl)phosphinic acid
CID 10233207
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
2-(cyclobutylmethyl)-3-hydroxypropanoic acid
CID 130150360
2-[[[2-cyclohexyl-1-(2-phenylethylamino)ethyl]-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
CID 70426452
(2R)-2-[2-(cyclohexylmethyl)butanoylamino]propanoic acid
CID 119244683
(2S)-3-cyclohexyl-2-(propylamino)propanoic acid
CID 175818712
(2S)-2-[(3-cyclohexyl-2-methylpropyl)amino]propanoic acid
CID 122038991
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride
CID 173326188
(2R)-2-chloro-3-cyclohexylpropanoic acid
CID 86657609

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid (CID 15735629) is 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid is CC(C)CP(=O)(O)CC(CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid?
The InChIKey is PGRSJJLHFBNAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O4P/c1-11(2)9-19(17,18)10-13(14(15)16)8-12-6-4-3-5-7-12/h11-13H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid?
2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid has a molecular weight of 290.34 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3-[hydroxy(2-methylpropyl)phosphoryl]propanoic acid is sourced from PubChem (CID 15735629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).