benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride

C23H35ClN2O5 — CID 157166135

IUPACbenzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride
SMILESC.COC(=O)[C@@H](C)N.COC(=O)[C@@H](C)NCc1ccccc1.Cl.O=Cc1ccccc1
InChIInChI=1S/C11H15NO2.C7H6O.C4H9NO2.CH4.ClH/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7;1-3(5)4(6)7-2;;/h3-7,9,12H,8H2,1-2H3;1-6H;3H,5H2,1-2H3;1H4;1H/t9-;;3-;;/m1.1../s1
InChIKeyIBLMDYPBOVFBAE-MYGBZJHWSA-N
MW455.00 g/mol
LogP3.40
Rot. Bonds6

About benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride

benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride (PubChem CID 157166135) has the molecular formula C23H35ClN2O5 and a molecular weight of 455.00 g/mol. Its IUPAC name is benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride.

Molecular Properties

Compound Namebenzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride
PubChem CID157166135
Molecular FormulaC23H35ClN2O5
Molecular Weight455.00 g/mol
Exact Mass454.22
IUPAC Namebenzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride
SMILESC.COC(=O)[C@@H](C)N.COC(=O)[C@@H](C)NCc1ccccc1.Cl.O=Cc1ccccc1
InChIInChI=1S/C11H15NO2.C7H6O.C4H9NO2.CH4.ClH/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7;1-3(5)4(6)7-2;;/h3-7,9,12H,8H2,1-2H3;1-6H;3H,5H2,1-2H3;1H4;1H/t9-;;3-;;/m1.1../s1
InChIKeyIBLMDYPBOVFBAE-MYGBZJHWSA-N
XLogP3.40
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(benzylamino)propanoate
CID 91349755
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
CID 159356013
CID 159356013
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
methyl 2-[(3-hydroxyphenyl)methylamino]propanoate
CID 60780652

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride?
The IUPAC name of benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride (CID 157166135) is benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride.
What is the SMILES notation for benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride?
The canonical SMILES for benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride is C.COC(=O)[C@@H](C)N.COC(=O)[C@@H](C)NCc1ccccc1.Cl.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride?
The InChIKey is IBLMDYPBOVFBAE-MYGBZJHWSA-N. The full InChI is InChI=1S/C11H15NO2.C7H6O.C4H9NO2.CH4.ClH/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7;1-3(5)4(6)7-2;;/h3-7,9,12H,8H2,1-2H3;1-6H;3H,5H2,1-2H3;1H4;1H/t9-;;3-;;/m1.1../s1.
What are the key properties of benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride?
benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride has a molecular weight of 455.00 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride is sourced from PubChem (CID 157166135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).