tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

C18H31NO7 — CID 73095775

IUPACtert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-16(2,3)24-13(21)12(10-11-20)19(14(22)25-17(4,5)6)15(23)26-18(7,8)9/h11-12H,10H2,1-9H3
InChIKeyUXYRHQPSHRCBMI-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (PubChem CID 73095775) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
PubChem CID73095775
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Nametert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-16(2,3)24-13(21)12(10-11-20)19(14(22)25-17(4,5)6)15(23)26-18(7,8)9/h11-12H,10H2,1-9H3
InChIKeyUXYRHQPSHRCBMI-UHFFFAOYSA-N
XLogP3.46
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.46
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}-4-oxobutanoate
CID 15431939
methyl (2R)-2-{bis[(tert-butoxy)carbonyl]amino}-4-oxobutanoate
CID 73057559
tert-Butyl (S)-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate
CID 10901762
Dimethyl N,N-bis(tert-butoxycarbonyl)-L-aspartate
CID 11772830
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 24860177
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 101053580
tert-Butyl 2-((tert-butoxycarbonyl)amino)-4-oxobutanoate
CID 14037612
methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate
CID 78427492
ethyl (2S)-2-[methoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 102512536
1-O-tert-butyl 2-O-methyl (2S,3S)-3-formylaziridine-1,2-dicarboxylate
CID 135056456
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
CID 11773187
tert-butyl N-methyl-N-(2-oxooxolan-3-yl)carbamate
CID 12184699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (CID 73095775) is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)C(CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The InChIKey is UXYRHQPSHRCBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO7/c1-16(2,3)24-13(21)12(10-11-20)19(14(22)25-17(4,5)6)15(23)26-18(7,8)9/h11-12H,10H2,1-9H3.
What are the key properties of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate has a molecular weight of 373.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 73095775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).