methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride

C18H22ClNO3 — CID 171249298

IUPACmethyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-18(2,17(20)21-3)16(19)13-9-11-15(12-10-13)22-14-7-5-4-6-8-14;/h4-12,16H,19H2,1-3H3;1H/t16-;/m0./s1
InChIKeyPCBAMNWTVXNLSA-NTISSMGPSA-N
MW335.83 g/mol
LogP4.10
Rot. Bonds5

About methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride

methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride (PubChem CID 171249298) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
PubChem CID171249298
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Namemethyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-18(2,17(20)21-3)16(19)13-9-11-15(12-10-13)22-14-7-5-4-6-8-14;/h4-12,16H,19H2,1-3H3;1H/t16-;/m0./s1
InChIKeyPCBAMNWTVXNLSA-NTISSMGPSA-N
XLogP4.10
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate
CID 125457244
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171240144
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl (3R)-3-amino-2,2-dimethyl-3-(3-phenylphenyl)propanoate;hydrochloride
CID 171244491
(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride
CID 171249308
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
[(1R,2S)-1,2-diamino-1-(4-phenoxyphenyl)propan-2-yl]phosphonic acid
CID 102389288
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296
methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate
CID 116940309
methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
CID 171249651

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride (CID 171249298) is methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1ccc(Oc2ccccc2)cc1.Cl.
What is the InChIKey of methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride?
The InChIKey is PCBAMNWTVXNLSA-NTISSMGPSA-N. The full InChI is InChI=1S/C18H21NO3.ClH/c1-18(2,17(20)21-3)16(19)13-9-11-15(12-10-13)22-14-7-5-4-6-8-14;/h4-12,16H,19H2,1-3H3;1H/t16-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride has a molecular weight of 335.83 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171249298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).