3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

C21H20N2O5 — CID 1319172

IUPAC3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H20N2O5/c1-28-18-10-4-14(5-11-18)19-12-6-16(7-13-20(25)26)23(19)22-21(27)15-2-8-17(24)9-3-15/h2-6,8-12,24H,7,13H2,1H3,(H,22,27)(H,25,26)
InChIKeyAOHAWVDKEKBTHF-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.27
Rot. Bonds7

About 3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1319172) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1319172
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H20N2O5/c1-28-18-10-4-14(5-11-18)19-12-6-16(7-13-20(25)26)23(19)22-21(27)15-2-8-17(24)9-3-15/h2-6,8-12,24H,7,13H2,1H3,(H,22,27)(H,25,26)
InChIKeyAOHAWVDKEKBTHF-UHFFFAOYSA-N
XLogP3.27
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(4-Methoxy-phenyl)-1-ureido-1H-pyrrol-2-yl]-propionic acid
CID 894259
3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 2083607
3-[1-(4-Carbamoyl-2-methyl-phenyl)-5-(4-methoxy-phenyl)-1H-pyrrol-2-yl]-propanoic acid
CID 46174362
3-[1-[4-Carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46180878
3-[1-(4-Carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46180954
3-[1-(2-furoylamino)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 934582
3-[1-[(4-tert-butylbenzoyl)amino]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 1255371
3-{1-[3-(methoxycarbonyl)phenyl]-5-(4-methoxyphenyl)-1H-pyrrol-2-yl}propanoic acid
CID 2083620
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 2235471
Ethyl 3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 70687438
3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 750852
N-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzamide
CID 895406

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 1319172) is 3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is AOHAWVDKEKBTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-28-18-10-4-14(5-11-18)19-12-6-16(7-13-20(25)26)23(19)22-21(27)15-2-8-17(24)9-3-15/h2-6,8-12,24H,7,13H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-hydroxybenzoyl)amino]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1319172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).