methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride

C18H28ClNO2Si — CID 178001737

IUPACmethyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(C#C[Si](C)(C)C(C)(C)C)cc1.Cl
InChIInChI=1S/C18H27NO2Si.ClH/c1-18(2,3)22(5,6)12-11-14-7-9-15(10-8-14)16(19)13-17(20)21-4;/h7-10,16H,13,19H2,1-6H3;1H/t16-;/m0./s1
InChIKeySQVXDYVZOPIESG-NTISSMGPSA-N
MW353.97 g/mol
LogP4.07
Rot. Bonds3

About methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride

methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride (PubChem CID 178001737) has the molecular formula C18H28ClNO2Si and a molecular weight of 353.97 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride
PubChem CID178001737
Molecular FormulaC18H28ClNO2Si
Molecular Weight353.97 g/mol
Exact Mass353.16
IUPAC Namemethyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(C#C[Si](C)(C)C(C)(C)C)cc1.Cl
InChIInChI=1S/C18H27NO2Si.ClH/c1-18(2,3)22(5,6)12-11-14-7-9-15(10-8-14)16(19)13-17(20)21-4;/h7-10,16H,13,19H2,1-6H3;1H/t16-;/m0./s1
InChIKeySQVXDYVZOPIESG-NTISSMGPSA-N
XLogP4.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.97
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
3-[4-(1-amino-3-methoxy-3-oxopropyl)phenyl]propanoic acid;hydrochloride
CID 162344784
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride (CID 178001737) is methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride is COC(=O)C[C@H](N)c1ccc(C#C[Si](C)(C)C(C)(C)C)cc1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride?
The InChIKey is SQVXDYVZOPIESG-NTISSMGPSA-N. The full InChI is InChI=1S/C18H27NO2Si.ClH/c1-18(2,3)22(5,6)12-11-14-7-9-15(10-8-14)16(19)13-17(20)21-4;/h7-10,16H,13,19H2,1-6H3;1H/t16-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride?
methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride has a molecular weight of 353.97 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]ethynyl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 178001737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).