tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate

C20H36FNO6 — CID 15227562

IUPACtert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
SMILESC[C@H](CF)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36FNO6/c1-13(12-21)11-14(15(23)26-18(2,3)4)22(16(24)27-19(5,6)7)17(25)28-20(8,9)10/h13-14H,11-12H2,1-10H3/t13-,14-/m0/s1
InChIKeyZXYHRYMSFJWWFV-KBPBESRZSA-N
MW405.51 g/mol
LogP4.86
Rot. Bonds5

About tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate

tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate (PubChem CID 15227562) has the molecular formula C20H36FNO6 and a molecular weight of 405.51 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
PubChem CID15227562
Molecular FormulaC20H36FNO6
Molecular Weight405.51 g/mol
Exact Mass405.25
IUPAC Nametert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
SMILESC[C@H](CF)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36FNO6/c1-13(12-21)11-14(15(23)26-18(2,3)4)22(16(24)27-19(5,6)7)17(25)28-20(8,9)10/h13-14H,11-12H2,1-10H3/t13-,14-/m0/s1
InChIKeyZXYHRYMSFJWWFV-KBPBESRZSA-N
XLogP4.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate 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

(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-fluoro-4-methylpentanoic acid
CID 118704858
tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate
CID 146167403
tert-butyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
CID 12112639
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
CID 138964429
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate
CID 11381545
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 11403921
N-((1,1-Dimethylethoxy)carbonyl)-N-(methoxymethyl)-L-isoleucine ethyl ester
CID 12164868
methyl (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-methylpentanoate
CID 15655825
2-((Tert-butoxycarbonyl)(methyl)amino)-4-fluoro-4-methylpentanoic acid
CID 122703425
Methyl 4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 122703540
methyl (2S)-2-[tert-butoxycarbonyl(methyl)amino]-4-fluoro-4-methyl-pentanoate
CID 122703541
propan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 130196353

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate?
The IUPAC name of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate (CID 15227562) is tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate is C[C@H](CF)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate?
The InChIKey is ZXYHRYMSFJWWFV-KBPBESRZSA-N. The full InChI is InChI=1S/C20H36FNO6/c1-13(12-21)11-14(15(23)26-18(2,3)4)22(16(24)27-19(5,6)7)17(25)28-20(8,9)10/h13-14H,11-12H2,1-10H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate?
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate has a molecular weight of 405.51 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate is sourced from PubChem (CID 15227562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).