2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid

C12H12N2O4S — CID 66168126

IUPAC2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
SMILESO=C(NCC(O)C(=O)O)c1sccc1-n1cccc1
InChIInChI=1S/C12H12N2O4S/c15-9(12(17)18)7-13-11(16)10-8(3-6-19-10)14-4-1-2-5-14/h1-6,9,15H,7H2,(H,13,16)(H,17,18)
InChIKeyBTOSSGRFWSDUNC-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.71
Rot. Bonds5

About 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid

2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 66168126) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
PubChem CID66168126
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
SMILESO=C(NCC(O)C(=O)O)c1sccc1-n1cccc1
InChIInChI=1S/C12H12N2O4S/c15-9(12(17)18)7-13-11(16)10-8(3-6-19-10)14-4-1-2-5-14/h1-6,9,15H,7H2,(H,13,16)(H,17,18)
InChIKeyBTOSSGRFWSDUNC-UHFFFAOYSA-N
XLogP0.71
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate
CID 103957822
N-(3-hydroxy-2-methylpropyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 65031882
3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
CID 43354881
2-hydroxy-3-[(3-methoxythiophene-2-carbonyl)amino]propanoic acid
CID 81127121
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 32634833
N-(2-hydroxy-2-methylbutyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 65114528
(2R)-4-hydroxy-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]butanoic acid
CID 107822891
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695671
N-methyl-3-pyrrol-1-ylthiophene-2-carboxamide
CID 3694864
N-(2,2-difluoro-3-hydroxypropyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 104857152
N-[(2R)-4-phenylbutan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 31302201
N-[[2-(ethoxymethyl)phenyl]methyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 37397786

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid (CID 66168126) is 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid is O=C(NCC(O)C(=O)O)c1sccc1-n1cccc1.
What is the InChIKey of 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is BTOSSGRFWSDUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-9(12(17)18)7-13-11(16)10-8(3-6-19-10)14-4-1-2-5-14/h1-6,9,15H,7H2,(H,13,16)(H,17,18).
What are the key properties of 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid?
2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 280.31 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 66168126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).