tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C19H36N2O6 — CID 131720161

IUPACtert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC[C@H](NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O6/c1-17(2,3)25-11-13(16(24)27-19(7,8)9)21-15(23)12(20)10-14(22)26-18(4,5)6/h12-13H,10-11,20H2,1-9H3,(H,21,23)/t12-,13-/m0/s1
InChIKeySMAFLPKGWAUTFK-STQMWFEESA-N
MW388.51 g/mol
LogP1.69
Rot. Bonds7

About tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate

tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 131720161) has the molecular formula C19H36N2O6 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
PubChem CID131720161
Molecular FormulaC19H36N2O6
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Nametert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC[C@H](NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H36N2O6/c1-17(2,3)25-11-13(16(24)27-19(7,8)9)21-15(23)12(20)10-14(22)26-18(4,5)6/h12-13H,10-11,20H2,1-9H3,(H,21,23)/t12-,13-/m0/s1
InChIKeySMAFLPKGWAUTFK-STQMWFEESA-N
XLogP1.69
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

H-Asp-Ser(tBu)-OMe
CID 15790349
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid
CID 22823990
(3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22872785
Methyl L-alpha-aspartyl-L-threoninate
CID 22872786
3-tert-Butoxy-2-(2-tert-butoxycarbonylamino-3-carbamoyl-propionylamino)-propionic acid tert-butyl ester
CID 646951
(3S)-3-amino-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 12968426
(3R)-3-amino-4-[[(2S)-1-methoxy-1,3-dioxo-3-pentan-3-yloxypropan-2-yl]amino]-4-oxobutanoic acid
CID 44369388
H-D-Asp-D-Ser(pivaloyl)-OMe
CID 44369396
(3R)-3-amino-4-[[(2S)-1-ethoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44369400
(3R)-3-amino-4-[[(2S)-1-butoxy-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44369448
(3R)-3-amino-4-[[(2S)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-4-oxobutanoic acid
CID 44369449
H-D-Asp-D-Ser(tBu)-OMe
CID 44369475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 131720161) is tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate is CC(C)(C)OC[C@H](NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is SMAFLPKGWAUTFK-STQMWFEESA-N. The full InChI is InChI=1S/C19H36N2O6/c1-17(2,3)25-11-13(16(24)27-19(7,8)9)21-15(23)12(20)10-14(22)26-18(4,5)6/h12-13H,10-11,20H2,1-9H3,(H,21,23)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 388.51 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 131720161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).