[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate

C16H25ClFN2O5P — CID 123138922

IUPAC[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate
SMILESC[C@@H](CC(C)(C)COP(=O)(O)O)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C16H25ClFN2O5P/c1-11(8-16(2,3)10-25-26(22,23)24)20(4)15(21)19-9-12-6-5-7-13(18)14(12)17/h5-7,11H,8-10H2,1-4H3,(H,19,21)(H2,22,23,24)/t11-/m0/s1
InChIKeyMALIJBNPZQHXMV-NSHDSACASA-N
MW410.81 g/mol
LogP3.53
Rot. Bonds8

About [(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate

[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate (PubChem CID 123138922) has the molecular formula C16H25ClFN2O5P and a molecular weight of 410.81 g/mol. Its IUPAC name is [(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate
PubChem CID123138922
Molecular FormulaC16H25ClFN2O5P
Molecular Weight410.81 g/mol
Exact Mass410.12
IUPAC Name[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate
SMILESC[C@@H](CC(C)(C)COP(=O)(O)O)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C16H25ClFN2O5P/c1-11(8-16(2,3)10-25-26(22,23)24)20(4)15(21)19-9-12-6-5-7-13(18)14(12)17/h5-7,11H,8-10H2,1-4H3,(H,19,21)(H2,22,23,24)/t11-/m0/s1
InChIKeyMALIJBNPZQHXMV-NSHDSACASA-N
XLogP3.53
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 53.53
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

3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
CID 123426568
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-5-oxo-5-piperazin-1-ylpentan-2-yl]urea
CID 91807966
1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
CID 76654978
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622443
3-[(2-chloro-3-fluorophenyl)methyl]-1-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-1-methylurea
CID 66622306
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
CID 143764066
2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 115982757
2-[(2-chloro-3-fluorophenyl)methylamino]ethylurea
CID 112652234
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropan-2-yl]-1-methylurea;sulfane
CID 160918985
2-[(2-chloro-3-fluorophenyl)methyl]-1,1-dimethylhydrazine
CID 112652223
ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate
CID 87431459

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate?
The IUPAC name of [(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate (CID 123138922) is [(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate.
What is the SMILES notation for [(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate?
The canonical SMILES for [(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate is C[C@@H](CC(C)(C)COP(=O)(O)O)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of [(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate?
The InChIKey is MALIJBNPZQHXMV-NSHDSACASA-N. The full InChI is InChI=1S/C16H25ClFN2O5P/c1-11(8-16(2,3)10-25-26(22,23)24)20(4)15(21)19-9-12-6-5-7-13(18)14(12)17/h5-7,11H,8-10H2,1-4H3,(H,19,21)(H2,22,23,24)/t11-/m0/s1.
What are the key properties of [(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate?
[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate has a molecular weight of 410.81 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate is sourced from PubChem (CID 123138922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).