methyl (2S)-2-amino-3-quinolin-4-ylpropanoate

C13H14N2O2 — CID 15222402

IUPACmethyl (2S)-2-amino-3-quinolin-4-ylpropanoate
SMILESCOC(=O)[C@@H](N)Cc1ccnc2ccccc12
InChIInChI=1S/C13H14N2O2/c1-17-13(16)11(14)8-9-6-7-15-12-5-3-2-4-10(9)12/h2-7,11H,8,14H2,1H3/t11-/m0/s1
InChIKeyJFUVBYPWQODCML-NSHDSACASA-N
MW230.27 g/mol
LogP1.28
Rot. Bonds3

About methyl (2S)-2-amino-3-quinolin-4-ylpropanoate

methyl (2S)-2-amino-3-quinolin-4-ylpropanoate (PubChem CID 15222402) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-quinolin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-quinolin-4-ylpropanoate
PubChem CID15222402
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl (2S)-2-amino-3-quinolin-4-ylpropanoate
SMILESCOC(=O)[C@@H](N)Cc1ccnc2ccccc12
InChIInChI=1S/C13H14N2O2/c1-17-13(16)11(14)8-9-6-7-15-12-5-3-2-4-10(9)12/h2-7,11H,8,14H2,1H3/t11-/m0/s1
InChIKeyJFUVBYPWQODCML-NSHDSACASA-N
XLogP1.28
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Indoximod
CID 405012
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
1-Methyl-L-tryptophan
CID 676159
L-Tryptophan, methyl ester
CID 77980
(2R)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923517
Indole-3-butanoate
CID 3702659
Methyl 3-(1H-indol-3-yl)propanoate
CID 21711
Methyl DL-tryptophanate
CID 122205
Methyl tryptophanate hydrochloride
CID 2734891
Methyl 4-(indol-3-yl)butyrate
CID 85010
1-Methyltryptophan
CID 98112

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-quinolin-4-ylpropanoate?
The IUPAC name of methyl (2S)-2-amino-3-quinolin-4-ylpropanoate (CID 15222402) is methyl (2S)-2-amino-3-quinolin-4-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-quinolin-4-ylpropanoate?
The canonical SMILES for methyl (2S)-2-amino-3-quinolin-4-ylpropanoate is COC(=O)[C@@H](N)Cc1ccnc2ccccc12.
What is the InChIKey of methyl (2S)-2-amino-3-quinolin-4-ylpropanoate?
The InChIKey is JFUVBYPWQODCML-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-13(16)11(14)8-9-6-7-15-12-5-3-2-4-10(9)12/h2-7,11H,8,14H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-quinolin-4-ylpropanoate?
methyl (2S)-2-amino-3-quinolin-4-ylpropanoate has a molecular weight of 230.27 g/mol, XLogP of 1.28, 3 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-quinolin-4-ylpropanoate is sourced from PubChem (CID 15222402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).