tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C19H35NO6 — CID 118604332

IUPACtert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6/c1-11-12-13(14(21)24-17(2,3)4)20(15(22)25-18(5,6)7)16(23)26-19(8,9)10/h13H,11-12H2,1-10H3/t13-/m0/s1
InChIKeyLNJCEGYCHPYQLO-ZDUSSCGKSA-N
MW373.49 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 118604332) has the molecular formula C19H35NO6 and a molecular weight of 373.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID118604332
Molecular FormulaC19H35NO6
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCCC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6/c1-11-12-13(14(21)24-17(2,3)4)20(15(22)25-18(5,6)7)16(23)26-19(8,9)10/h13H,11-12H2,1-10H3/t13-/m0/s1
InChIKeyLNJCEGYCHPYQLO-ZDUSSCGKSA-N
XLogP4.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpent-4-enoate
CID 16082282
(S)-tert-butyl 2-(bis(tert-butoxycarbonyl)amino)-5-oxopentanoate
CID 10905171
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
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
tert-butyl N-[(3S)-5-fluoro-5-methyl-2-oxooxolan-3-yl]-N-methylcarbamate
CID 124087245
Ethyl 2-((tert-butoxycarbonyl)(methyl)amino)-4-fluoro-4-methylpentanoate
CID 134521940

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 118604332) is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CCC[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)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is LNJCEGYCHPYQLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H35NO6/c1-11-12-13(14(21)24-17(2,3)4)20(15(22)25-18(5,6)7)16(23)26-19(8,9)10/h13H,11-12H2,1-10H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 373.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 118604332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).