[(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid

C17H31N2O5P — CID 130364790

IUPAC[(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid
SMILESCC(=O)N[C@@H](CCP(=O)(O)O)C(=O)N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C17H31N2O5P/c1-13(20)18-16(9-12-25(22,23)24)17(21)19-10-7-15(8-11-19)14-5-3-2-4-6-14/h14-16H,2-12H2,1H3,(H,18,20)(H2,22,23,24)/t16-/m0/s1
InChIKeyUYORZEHPBFOXIR-INIZCTEOSA-N
MW374.42 g/mol
LogP1.88
Rot. Bonds6

About [(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid

[(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid (PubChem CID 130364790) has the molecular formula C17H31N2O5P and a molecular weight of 374.42 g/mol. Its IUPAC name is [(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid.

Molecular Properties

Compound Name[(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid
PubChem CID130364790
Molecular FormulaC17H31N2O5P
Molecular Weight374.42 g/mol
Exact Mass374.20
IUPAC Name[(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid
SMILESCC(=O)N[C@@H](CCP(=O)(O)O)C(=O)N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C17H31N2O5P/c1-13(20)18-16(9-12-25(22,23)24)17(21)19-10-7-15(8-11-19)14-5-3-2-4-6-14/h14-16H,2-12H2,1H3,(H,18,20)(H2,22,23,24)/t16-/m0/s1
InChIKeyUYORZEHPBFOXIR-INIZCTEOSA-N
XLogP1.88
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.88
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

[(2S)-2-acetamido-3-(4-cyclohexylpiperidin-1-yl)-3-oxopropyl] dihydrogen phosphate
CID 130364844
N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769150
N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769009
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-acetamidopropanoic acid
CID 82749831
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
N-[1-(3-aminopyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769417
N-[1-(3-ethylpyrrolidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769847
N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769692
N-[1-(4-cyclopropylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769233
N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide
CID 90652202
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
CID 54924244
N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769489

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid?
The IUPAC name of [(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid (CID 130364790) is [(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid.
What is the SMILES notation for [(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid?
The canonical SMILES for [(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid is CC(=O)N[C@@H](CCP(=O)(O)O)C(=O)N1CCC(C2CCCCC2)CC1.
What is the InChIKey of [(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid?
The InChIKey is UYORZEHPBFOXIR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H31N2O5P/c1-13(20)18-16(9-12-25(22,23)24)17(21)19-10-7-15(8-11-19)14-5-3-2-4-6-14/h14-16H,2-12H2,1H3,(H,18,20)(H2,22,23,24)/t16-/m0/s1.
What are the key properties of [(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid?
[(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid has a molecular weight of 374.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 130364790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).