ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

C14H27NO5 — CID 101053580

IUPACethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](C(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-8-19-12(16)11(10(2)3)15(9-18-7)13(17)20-14(4,5)6/h10-11H,8-9H2,1-7H3/t11-/m0/s1
InChIKeyADNTWXKJZSCGTQ-NSHDSACASA-N
MW289.37 g/mol
LogP2.42
Rot. Bonds6

About ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (PubChem CID 101053580) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
PubChem CID101053580
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Nameethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](C(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-8-19-12(16)11(10(2)3)15(9-18-7)13(17)20-14(4,5)6/h10-11H,8-9H2,1-7H3/t11-/m0/s1
InChIKeyADNTWXKJZSCGTQ-NSHDSACASA-N
XLogP2.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

Boc-N-methyl-L-valine
CID 7010608
tert-Butyl (4S)-4-isopropyl-2,5-dioxo-1,3-oxazolidin-3-carboxylate
CID 11064599
Boc-N-Me-Dl-Val-Oh
CID 4003029
Methyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 11019600
Ethyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 15446107
(4S)-N-tert-Butyloxycarbonyl4-isopropyl-1,3-oxazolidin-5-one
CID 10998777
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
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
CID 101053581
3-tert-Butyl 4-methyl 2-methyl-1,3-oxazinane-3,4-dicarboxylate
CID 381854

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (CID 101053580) is ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate is CCOC(=O)[C@H](C(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]-3-methylbutanoate?
The InChIKey is ADNTWXKJZSCGTQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H27NO5/c1-8-19-12(16)11(10(2)3)15(9-18-7)13(17)20-14(4,5)6/h10-11H,8-9H2,1-7H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate has a molecular weight of 289.37 g/mol, XLogP of 2.42, 6 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]-3-methylbutanoate is sourced from PubChem (CID 101053580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).