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

C20H35NO7 — CID 12003936

IUPACtert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate
SMILESC[C@H](C=O)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO7/c1-13(12-22)11-14(15(23)26-18(2,3)4)21(16(24)27-19(5,6)7)17(25)28-20(8,9)10/h12-14H,11H2,1-10H3/t13-,14-/m0/s1
InChIKeyXJAMTBIFZBNIJA-KBPBESRZSA-N
MW401.50 g/mol
LogP4.09
Rot. Bonds5

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

tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate (PubChem CID 12003936) has the molecular formula C20H35NO7 and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate
PubChem CID12003936
Molecular FormulaC20H35NO7
Molecular Weight401.50 g/mol
Exact Mass401.24
IUPAC Nametert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate
SMILESC[C@H](C=O)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO7/c1-13(12-22)11-14(15(23)26-18(2,3)4)21(16(24)27-19(5,6)7)17(25)28-20(8,9)10/h12-14H,11H2,1-10H3/t13-,14-/m0/s1
InChIKeyXJAMTBIFZBNIJA-KBPBESRZSA-N
XLogP4.09
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-{bis[(tert-butoxy)carbonyl]amino}-5-oxopentanoate
CID 10980878
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
(S)-tert-butyl 2-(bis(tert-butoxycarbonyl)amino)-5-oxopentanoate
CID 10905171
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
3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 174101995
l-Leucine, N-methyl-n-propoxycarbonyl-, hexyl ester
CID 91729747
l-Leucine, N-isobutoxycarbonyl-N-methyl-, isobutyl ester
CID 91732808
l-Leucine, N-isobutoxycarbonyl-N-methyl-, pentyl ester
CID 91732809
l-Leucine, N-isobutoxycarbonyl-N-methyl-, hexyl ester
CID 91732875

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate?
The IUPAC name of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate (CID 12003936) is tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate is C[C@H](C=O)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]-4-methyl-5-oxopentanoate?
The InChIKey is XJAMTBIFZBNIJA-KBPBESRZSA-N. The full InChI is InChI=1S/C20H35NO7/c1-13(12-22)11-14(15(23)26-18(2,3)4)21(16(24)27-19(5,6)7)17(25)28-20(8,9)10/h12-14H,11H2,1-10H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate?
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate has a molecular weight of 401.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate is sourced from PubChem (CID 12003936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).