methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate

C18H24N2O2 — CID 170884541

IUPACmethyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate
SMILESCOC(=O)C(N)Cc1cc(C)n(CCc2ccccc2)c1C
InChIInChI=1S/C18H24N2O2/c1-13-11-16(12-17(19)18(21)22-3)14(2)20(13)10-9-15-7-5-4-6-8-15/h4-8,11,17H,9-10,12,19H2,1-3H3
InChIKeyAZWVMLSQRFSYGT-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.39
Rot. Bonds6

About methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate

methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate (PubChem CID 170884541) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate
PubChem CID170884541
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Namemethyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate
SMILESCOC(=O)C(N)Cc1cc(C)n(CCc2ccccc2)c1C
InChIInChI=1S/C18H24N2O2/c1-13-11-16(12-17(19)18(21)22-3)14(2)20(13)10-9-15-7-5-4-6-8-15/h4-8,11,17H,9-10,12,19H2,1-3H3
InChIKeyAZWVMLSQRFSYGT-UHFFFAOYSA-N
XLogP2.39
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
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methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
2-O-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504967
methyl 2-amino-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]propanoate
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2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl 2-amino-3-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]propanoate
CID 170884551

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate (CID 170884541) is methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate is COC(=O)C(N)Cc1cc(C)n(CCc2ccccc2)c1C.
What is the InChIKey of methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate?
The InChIKey is AZWVMLSQRFSYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13-11-16(12-17(19)18(21)22-3)14(2)20(13)10-9-15-7-5-4-6-8-15/h4-8,11,17H,9-10,12,19H2,1-3H3.
What are the key properties of methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate?
methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate has a molecular weight of 300.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]propanoate is sourced from PubChem (CID 170884541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).