methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride

C15H21ClN2O5 — CID 20849865

IUPACmethyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
SMILESCOC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)OC.Cl
InChIInChI=1S/C15H20N2O5.ClH/c1-21-13(18)9-11(16)14(19)17-12(15(20)22-2)8-10-6-4-3-5-7-10;/h3-7,11-12H,8-9,16H2,1-2H3,(H,17,19);1H
InChIKeyBJTWTXYXUWUNSU-UHFFFAOYSA-N
MW344.80 g/mol
LogP0.20
Rot. Bonds7

About methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride

methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride (PubChem CID 20849865) has the molecular formula C15H21ClN2O5 and a molecular weight of 344.80 g/mol. Its IUPAC name is methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
PubChem CID20849865
Molecular FormulaC15H21ClN2O5
Molecular Weight344.80 g/mol
Exact Mass344.11
IUPAC Namemethyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
SMILESCOC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)OC.Cl
InChIInChI=1S/C15H20N2O5.ClH/c1-21-13(18)9-11(16)14(19)17-12(15(20)22-2)8-10-6-4-3-5-7-10;/h3-7,11-12H,8-9,16H2,1-2H3,(H,17,19);1H
InChIKeyBJTWTXYXUWUNSU-UHFFFAOYSA-N
XLogP0.20
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
CID 88626910
CID 88626910
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;propan-1-ol
CID 174893220
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
(3S)-3-amino-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635840
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
benzyl 3-amino-4-[[1-[[1-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate;hydrochloride
CID 126476108
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride?
The IUPAC name of methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride (CID 20849865) is methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride is COC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)OC.Cl.
What is the InChIKey of methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride?
The InChIKey is BJTWTXYXUWUNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5.ClH/c1-21-13(18)9-11(16)14(19)17-12(15(20)22-2)8-10-6-4-3-5-7-10;/h3-7,11-12H,8-9,16H2,1-2H3,(H,17,19);1H.
What are the key properties of methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride?
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 20849865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).