methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate

C16H17NO3 — CID 171242566

IUPACmethyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H17NO3/c1-19-16(18)11-15(17)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13/h2-10,15H,11,17H2,1H3/t15-/m0/s1
InChIKeySYUXESSUXHSBMC-HNNXBMFYSA-N
MW271.32 g/mol
LogP3.04
Rot. Bonds5

About methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate

methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate (PubChem CID 171242566) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
PubChem CID171242566
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H17NO3/c1-19-16(18)11-15(17)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13/h2-10,15H,11,17H2,1H3/t15-/m0/s1
InChIKeySYUXESSUXHSBMC-HNNXBMFYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296
methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
CID 171238957
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate (CID 171242566) is methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate is COC(=O)C[C@H](N)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate?
The InChIKey is SYUXESSUXHSBMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-19-16(18)11-15(17)12-7-9-14(10-8-12)20-13-5-3-2-4-6-13/h2-10,15H,11,17H2,1H3/t15-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate?
methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate has a molecular weight of 271.32 g/mol, XLogP of 3.04, 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-3-(4-phenoxyphenyl)propanoate is sourced from PubChem (CID 171242566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).