methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate

C13H19NO3 — CID 171238413

IUPACmethyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cccc(OC(C)C)c1
InChIInChI=1S/C13H19NO3/c1-9(2)17-11-6-4-5-10(7-11)8-12(14)13(15)16-3/h4-7,9,12H,8,14H2,1-3H3/t12-/m0/s1
InChIKeyQUGQBNDWLUTYFA-LBPRGKRZSA-N
MW237.30 g/mol
LogP1.52
Rot. Bonds5

About methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate

methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate (PubChem CID 171238413) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
PubChem CID171238413
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cccc(OC(C)C)c1
InChIInChI=1S/C13H19NO3/c1-9(2)17-11-6-4-5-10(7-11)8-12(14)13(15)16-3/h4-7,9,12H,8,14H2,1-3H3/t12-/m0/s1
InChIKeyQUGQBNDWLUTYFA-LBPRGKRZSA-N
XLogP1.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 138985988
methyl 2-[(3-propan-2-yloxyphenyl)methylamino]propanoate
CID 54959179
methyl 2-amino-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22624503
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]propanoate;hydrochloride
CID 68667398
2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid
CID 129143949
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate (CID 171238413) is methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate is COC(=O)[C@@H](N)Cc1cccc(OC(C)C)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate?
The InChIKey is QUGQBNDWLUTYFA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)17-11-6-4-5-10(7-11)8-12(14)13(15)16-3/h4-7,9,12H,8,14H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate?
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate has a molecular weight of 237.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 171238413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).