methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride

C12H15ClN2O2 — CID 2734891

IUPACmethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m0./s1
InChIKeyXNFNGGQRDXFYMM-PPHPATTJSA-N
MW254.72 g/mol
LogP1.63
Rot. Bonds3

About methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride

methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride (PubChem CID 2734891) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
PubChem CID2734891
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Namemethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m0./s1
InChIKeyXNFNGGQRDXFYMM-PPHPATTJSA-N
XLogP1.63
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride (CID 2734891) is methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The InChIKey is XNFNGGQRDXFYMM-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride has a molecular weight of 254.72 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 2734891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).