ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate

C16H31NO5 — CID 11381545

IUPACethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate
SMILESCCOC(=O)[C@](C)(CC(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO5/c1-9-21-13(18)16(7,10-12(2)3)17(11-20-8)14(19)22-15(4,5)6/h12H,9-11H2,1-8H3/t16-/m0/s1
InChIKeyFONKKQXLLFFEMD-INIZCTEOSA-N
MW317.43 g/mol
LogP3.20
Rot. Bonds7

About ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate

ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate (PubChem CID 11381545) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate
PubChem CID11381545
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Nameethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate
SMILESCCOC(=O)[C@](C)(CC(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO5/c1-9-21-13(18)16(7,10-12(2)3)17(11-20-8)14(19)22-15(4,5)6/h12H,9-11H2,1-8H3/t16-/m0/s1
InChIKeyFONKKQXLLFFEMD-INIZCTEOSA-N
XLogP3.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
CID 15227562
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]-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
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 101053580
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
CID 101053581
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
Ethyl 2-((tert-butoxycarbonyl)(methyl)amino)-4-fluoro-4-methylpentanoate
CID 134521940

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate?
The IUPAC name of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate (CID 11381545) is ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate?
The canonical SMILES for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate is CCOC(=O)[C@](C)(CC(C)C)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate?
The InChIKey is FONKKQXLLFFEMD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H31NO5/c1-9-21-13(18)16(7,10-12(2)3)17(11-20-8)14(19)22-15(4,5)6/h12H,9-11H2,1-8H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate?
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate has a molecular weight of 317.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate is sourced from PubChem (CID 11381545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).