methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate

C15H17NO2 — CID 171242625

IUPACmethyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(C)c2ccccc12
InChIInChI=1S/C15H17NO2/c1-10-7-8-13(14(16)9-15(17)18-2)12-6-4-3-5-11(10)12/h3-8,14H,9,16H2,1-2H3/t14-/m0/s1
InChIKeyHPSPTMKNIXJSPQ-AWEZNQCLSA-N
MW243.31 g/mol
LogP2.71
Rot. Bonds3

About methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate

methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate (PubChem CID 171242625) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
PubChem CID171242625
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(C)c2ccccc12
InChIInChI=1S/C15H17NO2/c1-10-7-8-13(14(16)9-15(17)18-2)12-6-4-3-5-11(10)12/h3-8,14H,9,16H2,1-2H3/t14-/m0/s1
InChIKeyHPSPTMKNIXJSPQ-AWEZNQCLSA-N
XLogP2.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171228563
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
methyl (2R)-2-(4-methylnaphthalen-1-yl)propanoate
CID 102595202
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
ethyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945823
(1R)-1-(4-methylnaphthalen-1-yl)propan-1-amine
CID 78961015
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
methyl 3-amino-3-isoquinolin-4-ylpropanoate
CID 104504325

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate (CID 171242625) is methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate is COC(=O)C[C@H](N)c1ccc(C)c2ccccc12.
What is the InChIKey of methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate?
The InChIKey is HPSPTMKNIXJSPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10-7-8-13(14(16)9-15(17)18-2)12-6-4-3-5-11(10)12/h3-8,14H,9,16H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate?
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate has a molecular weight of 243.31 g/mol, XLogP of 2.71, 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-methylnaphthalen-1-yl)propanoate is sourced from PubChem (CID 171242625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).