3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid

C9H14N2O2 — CID 83530111

IUPAC3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
SMILESCc1cc(C(N)CC(=O)O)c(C)[nH]1
InChIInChI=1S/C9H14N2O2/c1-5-3-7(6(2)11-5)8(10)4-9(12)13/h3,8,11H,4,10H2,1-2H3,(H,12,13)
InChIKeyXESPYLLEZZSVPG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.11
Rot. Bonds3

About 3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid

3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid (PubChem CID 83530111) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
PubChem CID83530111
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
SMILESCc1cc(C(N)CC(=O)O)c(C)[nH]1
InChIInChI=1S/C9H14N2O2/c1-5-3-7(6(2)11-5)8(10)4-9(12)13/h3,8,11H,4,10H2,1-2H3,(H,12,13)
InChIKeyXESPYLLEZZSVPG-UHFFFAOYSA-N
XLogP1.11
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-dimethyl-1H-pyrrol-3-yl)butanoic acid
CID 82490702
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CID 130723648
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CID 130676194
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
3-amino-3-(4,5-dimethyl-2-methylsulfonylphenyl)propanoic acid
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(3R)-3-amino-3-(2,5-dimethylfuran-3-yl)propanoic acid
CID 55293673
(2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
CID 57266974
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130043623
3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid
CID 84790025
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(3R)-3-amino-3-cyclopenta-1,3-dien-1-ylpropanoic acid
CID 59567112
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CID 9152250

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid (CID 83530111) is 3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid is Cc1cc(C(N)CC(=O)O)c(C)[nH]1.
What is the InChIKey of 3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
The InChIKey is XESPYLLEZZSVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5-3-7(6(2)11-5)8(10)4-9(12)13/h3,8,11H,4,10H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 83530111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).