[(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid

C29H34NO4P — CID 70082757

IUPAC[(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid
SMILESO=C(CP(=O)(O)O)[C@H](CC1CCCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34NO4P/c31-28(22-35(32,33)34)27(21-23-13-5-1-6-14-23)30-29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h2-4,7-12,15-20,23,27,30H,1,5-6,13-14,21-22H2,(H2,32,33,34)/t27-/m0/s1
InChIKeyAMTBIQRUEJDBQO-MHZLTWQESA-N
MW491.57 g/mol
LogP5.65
Rot. Bonds10

About [(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid

[(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid (PubChem CID 70082757) has the molecular formula C29H34NO4P and a molecular weight of 491.57 g/mol. Its IUPAC name is [(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid.

Molecular Properties

Compound Name[(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid
PubChem CID70082757
Molecular FormulaC29H34NO4P
Molecular Weight491.57 g/mol
Exact Mass491.22
IUPAC Name[(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid
SMILESO=C(CP(=O)(O)O)[C@H](CC1CCCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34NO4P/c31-28(22-35(32,33)34)27(21-23-13-5-1-6-14-23)30-29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h2-4,7-12,15-20,23,27,30H,1,5-6,13-14,21-22H2,(H2,32,33,34)/t27-/m0/s1
InChIKeyAMTBIQRUEJDBQO-MHZLTWQESA-N
XLogP5.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
1-(tritylamino)ethylphosphonic acid
CID 150279074
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate
CID 102044114
(2R)-2-[[(2R)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-2-phenylacetic acid
CID 140552299
5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 11518254
2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid
CID 70426751
(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate
CID 13192838
2-[[cyclohexylmethyl(hydroxy)phosphoryl]amino]-2-phenylacetic acid
CID 18472816
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
3-cyclohexyl-N-hydroxy-2-phenylpropanamide
CID 167915890
cyclohexylmethyl 2-[(4-phenylbenzoyl)amino]acetate
CID 7854658

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid?
The IUPAC name of [(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid (CID 70082757) is [(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid.
What is the SMILES notation for [(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid?
The canonical SMILES for [(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid is O=C(CP(=O)(O)O)[C@H](CC1CCCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid?
The InChIKey is AMTBIQRUEJDBQO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34NO4P/c31-28(22-35(32,33)34)27(21-23-13-5-1-6-14-23)30-29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h2-4,7-12,15-20,23,27,30H,1,5-6,13-14,21-22H2,(H2,32,33,34)/t27-/m0/s1.
What are the key properties of [(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid?
[(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid has a molecular weight of 491.57 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid is sourced from PubChem (CID 70082757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).