3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

C19H22N2O8 — CID 164673180

IUPAC3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(CC(=O)O)c[nH]c1Cc1[nH]cc(CC(=O)O)c1CCC(=O)O
InChIInChI=1S/C19H22N2O8/c22-16(23)3-1-12-10(5-18(26)27)8-20-14(12)7-15-13(2-4-17(24)25)11(9-21-15)6-19(28)29/h8-9,20-21H,1-7H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyDMZCQHPGLKCJFZ-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.22
Rot. Bonds12

About 3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid (PubChem CID 164673180) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
PubChem CID164673180
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Name3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(CC(=O)O)c[nH]c1Cc1[nH]cc(CC(=O)O)c1CCC(=O)O
InChIInChI=1S/C19H22N2O8/c22-16(23)3-1-12-10(5-18(26)27)8-20-14(12)7-15-13(2-4-17(24)25)11(9-21-15)6-19(28)29/h8-9,20-21H,1-7H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyDMZCQHPGLKCJFZ-UHFFFAOYSA-N
XLogP1.22
TPSA180.78 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid
CID 15200635
3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid
CID 132991546
3-(4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
CID 10797861
3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 15160751
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
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CID 14056318
3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid
CID 91881319
3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 126583909
3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 10899794
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
3-(4-bromo-1H-indol-3-yl)propanoic acid
CID 28806342
3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid
CID 10399793

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid (CID 164673180) is 3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid is O=C(O)CCc1c(CC(=O)O)c[nH]c1Cc1[nH]cc(CC(=O)O)c1CCC(=O)O.
What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is DMZCQHPGLKCJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8/c22-16(23)3-1-12-10(5-18(26)27)8-20-14(12)7-15-13(2-4-17(24)25)11(9-21-15)6-19(28)29/h8-9,20-21H,1-7H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid?
3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 406.39 g/mol, XLogP of 1.22, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 164673180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).