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

C17H27ClN2O3 — CID 119320346

IUPACmethyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CNC(=O)[C@@H](N)C(C)C)Cc1cccc(C)c1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-11(2)15(18)16(20)19-10-14(17(21)22-4)9-13-7-5-6-12(3)8-13;/h5-8,11,14-15H,9-10,18H2,1-4H3,(H,19,20);1H/t14?,15-;/m0./s1
InChIKeyIFQFDTNQJAJOJP-SCYKNNLXSA-N
MW342.87 g/mol
LogP1.85
Rot. Bonds7

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

methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride (PubChem CID 119320346) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
PubChem CID119320346
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Namemethyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CNC(=O)[C@@H](N)C(C)C)Cc1cccc(C)c1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-11(2)15(18)16(20)19-10-14(17(21)22-4)9-13-7-5-6-12(3)8-13;/h5-8,11,14-15H,9-10,18H2,1-4H3,(H,19,20);1H/t14?,15-;/m0./s1
InChIKeyIFQFDTNQJAJOJP-SCYKNNLXSA-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

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Related Compounds

methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 120500577
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
(2R)-2-amino-3-methyl-N-[2-(3-methylphenyl)ethyl]butanamide
CID 79013185
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
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243234
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119938884
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride (CID 119320346) is methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride is COC(=O)C(CNC(=O)[C@@H](N)C(C)C)Cc1cccc(C)c1.Cl.
What is the InChIKey of methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
The InChIKey is IFQFDTNQJAJOJP-SCYKNNLXSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-11(2)15(18)16(20)19-10-14(17(21)22-4)9-13-7-5-6-12(3)8-13;/h5-8,11,14-15H,9-10,18H2,1-4H3,(H,19,20);1H/t14?,15-;/m0./s1.
What are the key properties of methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride?
methyl 2-[[[(2S)-2-amino-3-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-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 119320346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).