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

C15H29NO5 — CID 11403921

IUPACethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO5/c1-8-20-13(17)12(9-11(2)3)16(10-19-7)14(18)21-15(4,5)6/h11-12H,8-10H2,1-7H3/t12-/m0/s1
InChIKeyYIWDYLSUZOQUHK-LBPRGKRZSA-N
MW303.40 g/mol
LogP2.81
Rot. Bonds7

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

ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate (PubChem CID 11403921) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
PubChem CID11403921
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Nameethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO5/c1-8-20-13(17)12(9-11(2)3)16(10-19-7)14(18)21-15(4,5)6/h11-12H,8-10H2,1-7H3/t12-/m0/s1
InChIKeyYIWDYLSUZOQUHK-LBPRGKRZSA-N
XLogP2.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.81
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

(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-methylpentanoic acid
CID 7010555
N-(tert-Butoxycarbonyl)-L-leucine methyl ester
CID 10879384
N-alpha-t-Butyloxycarbonyl-N-alpha-methyl-L-isoleucine
CID 7017970
2-(((Tert-butoxy)carbonyl)(methyl)amino)-3-methylpentanoic acid
CID 3348571
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
CID 15227562
tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate
CID 146167403
Methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 4145150
tert-butyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-4-methylpentanoate
CID 12112639
ethyl (2S)-2-[acetyl(fluoro)amino]-4-methylpentanoate
CID 15813344
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4-dimethylpentanoate
CID 11381545
N-((1,1-Dimethylethoxy)carbonyl)-N-(methoxymethyl)-L-isoleucine ethyl ester
CID 12164868
N-(tert-Butoxycarbonyl)-N-methyl-L-isoleucine
CID 14131448

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate (CID 11403921) is ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](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]-4-methylpentanoate?
The InChIKey is YIWDYLSUZOQUHK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29NO5/c1-8-20-13(17)12(9-11(2)3)16(10-19-7)14(18)21-15(4,5)6/h11-12H,8-10H2,1-7H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate has a molecular weight of 303.40 g/mol, XLogP of 2.81, 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]-4-methylpentanoate is sourced from PubChem (CID 11403921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).