methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one

C17H35N3O5 — CID 161380523

IUPACmethyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one
SMILESCC(C)=O.COC(=O)C(C)N.COC(=O)C(C)N=C(C)C.[H]N=C(C)C
InChIInChI=1S/C7H13NO2.C4H9NO2.C3H7N.C3H6O/c1-5(2)8-6(3)7(9)10-4;1-3(5)4(6)7-2;2*1-3(2)4/h6H,1-4H3;3H,5H2,1-2H3;4H,1-2H3;1-2H3
InChIKeyVRQUQEWTQCJENE-UHFFFAOYSA-N
MW361.48 g/mol
LogP2.18
Rot. Bonds3

About methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one

methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one (PubChem CID 161380523) has the molecular formula C17H35N3O5 and a molecular weight of 361.48 g/mol. Its IUPAC name is methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one.

Molecular Properties

Compound Namemethyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one
PubChem CID161380523
Molecular FormulaC17H35N3O5
Molecular Weight361.48 g/mol
Exact Mass361.26
IUPAC Namemethyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one
SMILESCC(C)=O.COC(=O)C(C)N.COC(=O)C(C)N=C(C)C.[H]N=C(C)C
InChIInChI=1S/C7H13NO2.C4H9NO2.C3H7N.C3H6O/c1-5(2)8-6(3)7(9)10-4;1-3(5)4(6)7-2;2*1-3(2)4/h6H,1-4H3;3H,5H2,1-2H3;4H,1-2H3;1-2H3
InChIKeyVRQUQEWTQCJENE-UHFFFAOYSA-N
XLogP2.18
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-aminopropanoate
CID 159707893
ethane;methane;methyl 2-(propan-2-ylideneamino)acetate;methyl 2-(propan-2-ylideneamino)propanoate
CID 158815011
2-(propan-2-ylideneamino)propanamide
CID 55290813
2-amino-N,N-diethylpropanamide;methyl 2-aminopropanoate
CID 87889467
methyl (5R)-5-amino-2-hydroxy-4-oxohexanoate
CID 174417154
(2S)-2-amino-1-oxo-1-(sulfinoamino)oxypropane
CID 57317568
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
[(2R)-2-aminopropanoyl] (2R)-2-aminopropanoate
CID 54111393
(2S)-2-amino-1-oxo-1-(sulfinatoamino)oxypropane
CID 57317567
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
acetic acid;methyl 2,2-diaminoacetate
CID 175261115

Frequently Asked Questions

What is the IUPAC name of methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one?
The IUPAC name of methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one (CID 161380523) is methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one.
What is the SMILES notation for methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one?
The canonical SMILES for methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one is CC(C)=O.COC(=O)C(C)N.COC(=O)C(C)N=C(C)C.[H]N=C(C)C.
What is the InChIKey of methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one?
The InChIKey is VRQUQEWTQCJENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C4H9NO2.C3H7N.C3H6O/c1-5(2)8-6(3)7(9)10-4;1-3(5)4(6)7-2;2*1-3(2)4/h6H,1-4H3;3H,5H2,1-2H3;4H,1-2H3;1-2H3.
What are the key properties of methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one?
methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one has a molecular weight of 361.48 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminopropanoate;methyl 2-(propan-2-ylideneamino)propanoate;propan-2-imine;propan-2-one is sourced from PubChem (CID 161380523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).