ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride

C17H27ClN2O4 — CID 131714055

IUPACethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride
SMILESCCOC(=O)CNC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.Cl
InChIInChI=1S/C17H26N2O4.ClH/c1-5-22-15(20)11-19-16(21)14(18)10-12-6-8-13(9-7-12)23-17(2,3)4;/h6-9,14H,5,10-11,18H2,1-4H3,(H,19,21);1H/t14-;/m0./s1
InChIKeyLGXCVQRRGUYODJ-UQKRIMTDSA-N
MW358.87 g/mol
LogP1.83
Rot. Bonds7

About ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride

ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride (PubChem CID 131714055) has the molecular formula C17H27ClN2O4 and a molecular weight of 358.87 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride
PubChem CID131714055
Molecular FormulaC17H27ClN2O4
Molecular Weight358.87 g/mol
Exact Mass358.17
IUPAC Nameethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride
SMILESCCOC(=O)CNC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.Cl
InChIInChI=1S/C17H26N2O4.ClH/c1-5-22-15(20)11-19-16(21)14(18)10-12-6-8-13(9-7-12)23-17(2,3)4;/h6-9,14H,5,10-11,18H2,1-4H3,(H,19,21);1H/t14-;/m0./s1
InChIKeyLGXCVQRRGUYODJ-UQKRIMTDSA-N
XLogP1.83
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride with MolForge

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Related Compounds

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CID 170102656
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methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
ethyl 3-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119281055
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
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CID 71368902
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CID 170889301
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
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ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
CID 22308842
2-methylbut-3-en-2-yl (2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride (CID 131714055) is ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride is CCOC(=O)CNC(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.Cl.
What is the InChIKey of ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride?
The InChIKey is LGXCVQRRGUYODJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H26N2O4.ClH/c1-5-22-15(20)11-19-16(21)14(18)10-12-6-8-13(9-7-12)23-17(2,3)4;/h6-9,14H,5,10-11,18H2,1-4H3,(H,19,21);1H/t14-;/m0./s1.
What are the key properties of ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride?
ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetate;hydrochloride is sourced from PubChem (CID 131714055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).