tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate

C22H32ClFN2O6 — CID 69341696

IUPACtert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate
SMILESCC(C)[C@](Cl)(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC(C)(C)C)C(O)CF
InChIInChI=1S/C22H32ClFN2O6/c1-14(2)22(23,26-20(30)31-13-15-9-7-6-8-10-15)19(29)25-16(17(27)12-24)11-18(28)32-21(3,4)5/h6-10,14,16-17,27H,11-13H2,1-5H3,(H,25,29)(H,26,30)/t16?,17?,22-/m0/s1
InChIKeyYZWDPOZCOVDKIJ-XWTGJVNOSA-N
MW474.96 g/mol
LogP3.05
Rot. Bonds10

About tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate

tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate (PubChem CID 69341696) has the molecular formula C22H32ClFN2O6 and a molecular weight of 474.96 g/mol. Its IUPAC name is tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate
PubChem CID69341696
Molecular FormulaC22H32ClFN2O6
Molecular Weight474.96 g/mol
Exact Mass474.19
IUPAC Nametert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate
SMILESCC(C)[C@](Cl)(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC(C)(C)C)C(O)CF
InChIInChI=1S/C22H32ClFN2O6/c1-14(2)22(23,26-20(30)31-13-15-9-7-6-8-10-15)19(29)25-16(17(27)12-24)11-18(28)32-21(3,4)5/h6-10,14,16-17,27H,11-13H2,1-5H3,(H,25,29)(H,26,30)/t16?,17?,22-/m0/s1
InChIKeyYZWDPOZCOVDKIJ-XWTGJVNOSA-N
XLogP3.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate with MolForge

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Related Compounds

tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
tert-butyl (3S)-4-chloro-4-nitroso-3-(phenylmethoxycarbonylamino)butanoate
CID 90977014
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate
CID 68975114
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate?
The IUPAC name of tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate (CID 69341696) is tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate.
What is the SMILES notation for tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate?
The canonical SMILES for tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate is CC(C)[C@](Cl)(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)OC(C)(C)C)C(O)CF.
What is the InChIKey of tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate?
The InChIKey is YZWDPOZCOVDKIJ-XWTGJVNOSA-N. The full InChI is InChI=1S/C22H32ClFN2O6/c1-14(2)22(23,26-20(30)31-13-15-9-7-6-8-10-15)19(29)25-16(17(27)12-24)11-18(28)32-21(3,4)5/h6-10,14,16-17,27H,11-13H2,1-5H3,(H,25,29)(H,26,30)/t16?,17?,22-/m0/s1.
What are the key properties of tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate?
tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate has a molecular weight of 474.96 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate is sourced from PubChem (CID 69341696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).