tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C16H29N3O6 — CID 652835

IUPACtert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C16H29N3O6/c1-9(12(17)21)18-13(22)10(8-11(20)24-15(2,3)4)19-14(23)25-16(5,6)7/h9-10H,8H2,1-7H3,(H2,17,21)(H,18,22)(H,19,23)
InChIKeyWKHRXLSMDHFXPH-UHFFFAOYSA-N
MW359.42 g/mol
LogP0.60
Rot. Bonds6

About tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 652835) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID652835
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Nametert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C16H29N3O6/c1-9(12(17)21)18-13(22)10(8-11(20)24-15(2,3)4)19-14(23)25-16(5,6)7/h9-10H,8H2,1-7H3,(H2,17,21)(H,18,22)(H,19,23)
InChIKeyWKHRXLSMDHFXPH-UHFFFAOYSA-N
XLogP0.60
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 4935497
Tert-butyl 3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carboxylate
CID 3161315
Tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153
Boc-Asp-Asp-Asp-OH
CID 44271620
(2S)-2-[[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanedioic acid
CID 44271627
Boc-Asp-Asp-Asp-Asp-OH
CID 44271662
Boc-Asp-Ala-Asp-Asp-OH
CID 44271759
(3R)-3-amino-4-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutanoic acid
CID 44369357
(3R)-3-amino-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutanoic acid
CID 44369466
(3R)-3-amino-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44369468
Tert-butyl 3-amino-1-(aminocarbonyl)-3-oxopropylcarbamate
CID 4609597
tert-butyl (3S)-4-amino-3-[(tert-butoxycarbonyl)amino]-4-oxobutanoate
CID 86688753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 652835) is tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is WKHRXLSMDHFXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-9(12(17)21)18-13(22)10(8-11(20)24-15(2,3)4)19-14(23)25-16(5,6)7/h9-10H,8H2,1-7H3,(H2,17,21)(H,18,22)(H,19,23).
What are the key properties of tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 359.42 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-amino-1-oxopropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 652835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).