methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride

C17H27ClN2O3 — CID 120500577

IUPACmethyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CNC(=O)C(C)C(C)N)Cc1cccc(C)c1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-11-6-5-7-14(8-11)9-15(17(21)22-4)10-19-16(20)12(2)13(3)18;/h5-8,12-13,15H,9-10,18H2,1-4H3,(H,19,20);1H
InChIKeyZDHDFSLXGHCGAT-UHFFFAOYSA-N
MW342.87 g/mol
LogP1.85
Rot. Bonds7

About methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride

methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride (PubChem CID 120500577) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
PubChem CID120500577
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Namemethyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CNC(=O)C(C)C(C)N)Cc1cccc(C)c1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-11-6-5-7-14(8-11)9-15(17(21)22-4)10-19-16(20)12(2)13(3)18;/h5-8,12-13,15H,9-10,18H2,1-4H3,(H,19,20);1H
InChIKeyZDHDFSLXGHCGAT-UHFFFAOYSA-N
XLogP1.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride with MolForge

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Related Compounds

methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 119320346
methyl 2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-3-(3-methylphenyl)propanoate
CID 120668341
methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate
CID 119320341
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 119778002
methyl 2-[[[(2S)-2-aminopropanoyl]amino]methyl]-3-naphthalen-2-ylpropanoate
CID 119325146
methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119938884
3-amino-2-methyl-N-[2-(3-methylphenoxy)butyl]butanamide
CID 120502281
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
CID 154983145

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride (CID 120500577) is methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride is COC(=O)C(CNC(=O)C(C)C(C)N)Cc1cccc(C)c1.Cl.
What is the InChIKey of methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
The InChIKey is ZDHDFSLXGHCGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-11-6-5-7-14(8-11)9-15(17(21)22-4)10-19-16(20)12(2)13(3)18;/h5-8,12-13,15H,9-10,18H2,1-4H3,(H,19,20);1H.
What are the key properties of methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 120500577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).