ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate

C15H18N2O2 — CID 91576121

IUPACethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C15H18N2O2/c1-2-19-15(18)14(16)11-12-5-7-13(8-6-12)17-9-3-4-10-17/h3-10,14H,2,11,16H2,1H3/t14-/m0/s1
InChIKeyHHGMOWYGDUIGRZ-AWEZNQCLSA-N
MW258.32 g/mol
LogP1.91
Rot. Bonds5

About ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate

ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate (PubChem CID 91576121) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
PubChem CID91576121
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nameethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C15H18N2O2/c1-2-19-15(18)14(16)11-12-5-7-13(8-6-12)17-9-3-4-10-17/h3-10,14H,2,11,16H2,1H3/t14-/m0/s1
InChIKeyHHGMOWYGDUIGRZ-AWEZNQCLSA-N
XLogP1.91
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Acetic acid, (p-(1-pyrrolyl)phenyl)-
CID 30923
3-Phenyl-2-(1-pyrrolyl)propanoic acid
CID 3245144
Phenylpropanoic acid derivative, 44
CID 44263422
Phenylpropanoic acid derivative, 60
CID 44263425
ethyl 3-(4-aminophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoate
CID 3822568
propan-2-yl (2R)-2-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 126482895
L-Tryptophan, ethyl ester
CID 81996
3-(4-aminophenyl)-3-(1H-pyrrol-1-yl)propanoic acid
CID 3756819
dimethyl 2-[4-(1H-pyrrol-1-yl)phenyl]malonate
CID 5174313
Ethyl DL-tryptophanate
CID 134520
3-{4-[(Pyridin-3-ylmethyl)amino]phenyl}propanoic acid
CID 24825499
Ethyl 2-[4-({[(1-benzyl-1H-pyrrol-2-YL)methyl]carbamoyl}amino)phenyl]acetate
CID 16027316

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate (CID 91576121) is ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate is CCOC(=O)[C@@H](N)Cc1ccc(-n2cccc2)cc1.
What is the InChIKey of ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate?
The InChIKey is HHGMOWYGDUIGRZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-19-15(18)14(16)11-12-5-7-13(8-6-12)17-9-3-4-10-17/h3-10,14H,2,11,16H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate?
ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate has a molecular weight of 258.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate is sourced from PubChem (CID 91576121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).