3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid

C11H16N2O4 — CID 170872674

IUPAC3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(N)CC(=O)O
InChIInChI=1S/C11H16N2O4/c1-5-9(7(12)4-8(14)15)10(6(2)13-5)11(16)17-3/h7,13H,4,12H2,1-3H3,(H,14,15)
InChIKeySOUVIBVTOKGMOZ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.89
Rot. Bonds4

About 3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid

3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid (PubChem CID 170872674) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
PubChem CID170872674
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(N)CC(=O)O
InChIInChI=1S/C11H16N2O4/c1-5-9(7(12)4-8(14)15)10(6(2)13-5)11(16)17-3/h7,13H,4,12H2,1-3H3,(H,14,15)
InChIKeySOUVIBVTOKGMOZ-UHFFFAOYSA-N
XLogP0.89
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate
CID 70426890
methyl 4-(2-aminoethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 55254534
(3R)-3-amino-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)propanoic acid
CID 130723648
methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate
CID 170876110
3-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
CID 83530111
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390637
3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid
CID 117401245
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170876022
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid (CID 170872674) is 3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid is COC(=O)c1c(C)[nH]c(C)c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
The InChIKey is SOUVIBVTOKGMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-5-9(7(12)4-8(14)15)10(6(2)13-5)11(16)17-3/h7,13H,4,12H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid?
3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 170872674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).