tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine

C23H40N4O6 — CID 177316008

IUPACtert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine
SMILESCC(C)(C)OC(=O)NCC=O.CNC(CCC(N)=O)C(=O)OC(C)(C)C.Cc1ccncc1
InChIInChI=1S/C10H20N2O3.C7H13NO3.C6H7N/c1-10(2,3)15-9(14)7(12-4)5-6-8(11)13;1-7(2,3)11-6(10)8-4-5-9;1-6-2-4-7-5-3-6/h7,12H,5-6H2,1-4H3,(H2,11,13);5H,4H2,1-3H3,(H,8,10);2-5H,1H3
InChIKeyXHFJVVUMRXTIOM-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.28
Rot. Bonds7

About tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine

tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine (PubChem CID 177316008) has the molecular formula C23H40N4O6 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine.

Molecular Properties

Compound Nametert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine
PubChem CID177316008
Molecular FormulaC23H40N4O6
Molecular Weight468.60 g/mol
Exact Mass468.29
IUPAC Nametert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine
SMILESCC(C)(C)OC(=O)NCC=O.CNC(CCC(N)=O)C(=O)OC(C)(C)C.Cc1ccncc1
InChIInChI=1S/C10H20N2O3.C7H13NO3.C6H7N/c1-10(2,3)15-9(14)7(12-4)5-6-8(11)13;1-7(2,3)11-6(10)8-4-5-9;1-6-2-4-7-5-3-6/h7,12H,5-6H2,1-4H3,(H2,11,13);5H,4H2,1-3H3,(H,8,10);2-5H,1H3
InChIKeyXHFJVVUMRXTIOM-UHFFFAOYSA-N
XLogP2.28
TPSA149.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane
CID 177039172
tert-butyl N-[(2S)-5-amino-1-[(5-methyl-2-pyridinyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 166179112
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
methanethiol;(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;4-(4-methylphenyl)butanal
CID 177221324
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
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
2,2-dimethylpropyl 5-amino-2-(methylamino)-5-oxopentanoate
CID 90725493
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine?
The IUPAC name of tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine (CID 177316008) is tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine.
What is the SMILES notation for tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine?
The canonical SMILES for tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine is CC(C)(C)OC(=O)NCC=O.CNC(CCC(N)=O)C(=O)OC(C)(C)C.Cc1ccncc1.
What is the InChIKey of tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine?
The InChIKey is XHFJVVUMRXTIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3.C7H13NO3.C6H7N/c1-10(2,3)15-9(14)7(12-4)5-6-8(11)13;1-7(2,3)11-6(10)8-4-5-9;1-6-2-4-7-5-3-6/h7,12H,5-6H2,1-4H3,(H2,11,13);5H,4H2,1-3H3,(H,8,10);2-5H,1H3.
What are the key properties of tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine?
tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine has a molecular weight of 468.60 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-2-(methylamino)-5-oxopentanoate;tert-butyl N-(2-oxoethyl)carbamate;4-methylpyridine is sourced from PubChem (CID 177316008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).