tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane

C19H43NO4 — CID 177324912

IUPACtert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane
SMILESCC.CC(C)CO.CCC.C[C@@H](CCC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO3.C4H10O.C3H8.C2H6/c1-7(5-6-8(11)12)9(13)14-10(2,3)4;1-4(2)3-5;1-3-2;1-2/h7H,5-6H2,1-4H3,(H2,11,12);4-5H,3H2,1-2H3;3H2,1-2H3;1-2H3/t7-;;;/m0.../s1
InChIKeyBXPDLBNEKMTQGJ-QTPLPEIMSA-N
MW349.56 g/mol
LogP4.31
Rot. Bonds5

About tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane

tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane (PubChem CID 177324912) has the molecular formula C19H43NO4 and a molecular weight of 349.56 g/mol. Its IUPAC name is tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane.

Molecular Properties

Compound Nametert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane
PubChem CID177324912
Molecular FormulaC19H43NO4
Molecular Weight349.56 g/mol
Exact Mass349.32
IUPAC Nametert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane
SMILESCC.CC(C)CO.CCC.C[C@@H](CCC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO3.C4H10O.C3H8.C2H6/c1-7(5-6-8(11)12)9(13)14-10(2,3)4;1-4(2)3-5;1-3-2;1-2/h7H,5-6H2,1-4H3,(H2,11,12);4-5H,3H2,1-2H3;3H2,1-2H3;1-2H3/t7-;;;/m0.../s1
InChIKeyBXPDLBNEKMTQGJ-QTPLPEIMSA-N
XLogP4.31
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 11049014
tert-butyl (2S)-4-hydrazinyl-2-methylbutanoate
CID 118703214
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl 4-hydrazinyl-2-methylbutanoate;hydrochloride
CID 118703211
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
tert-butyl 4-acetyl-7-amino-2,3-dimethyl-7-oxoheptanoate
CID 167509349
butyl (2S)-2-[[2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 89339422
2-methylpentanediamide
CID 19688970
(2R)-2-methylpentanediamide
CID 90202517
tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate
CID 162230158

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane?
The IUPAC name of tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane (CID 177324912) is tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane.
What is the SMILES notation for tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane?
The canonical SMILES for tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane is CC.CC(C)CO.CCC.C[C@@H](CCC(N)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane?
The InChIKey is BXPDLBNEKMTQGJ-QTPLPEIMSA-N. The full InChI is InChI=1S/C10H19NO3.C4H10O.C3H8.C2H6/c1-7(5-6-8(11)12)9(13)14-10(2,3)4;1-4(2)3-5;1-3-2;1-2/h7H,5-6H2,1-4H3,(H2,11,12);4-5H,3H2,1-2H3;3H2,1-2H3;1-2H3/t7-;;;/m0.../s1.
What are the key properties of tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane?
tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane has a molecular weight of 349.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane is sourced from PubChem (CID 177324912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).