3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid

C12H14N2O2S — CID 62329407

IUPAC3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1ccc[nH]1)c1cccs1
InChIInChI=1S/C12H14N2O2S/c15-12(16)7-10(11-4-2-6-17-11)14-8-9-3-1-5-13-9/h1-6,10,13-14H,7-8H2,(H,15,16)
InChIKeyCLXIJYUKWPKYSE-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.38
Rot. Bonds6

About 3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid

3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 62329407) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID62329407
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1ccc[nH]1)c1cccs1
InChIInChI=1S/C12H14N2O2S/c15-12(16)7-10(11-4-2-6-17-11)14-8-9-3-1-5-13-9/h1-6,10,13-14H,7-8H2,(H,15,16)
InChIKeyCLXIJYUKWPKYSE-UHFFFAOYSA-N
XLogP2.38
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 66385558
3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727594
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
3-[(5-chloro-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727756
3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 107737763
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 106936202
3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 79150716

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid (CID 62329407) is 3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NCc1ccc[nH]1)c1cccs1.
What is the InChIKey of 3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is CLXIJYUKWPKYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-12(16)7-10(11-4-2-6-17-11)14-8-9-3-1-5-13-9/h1-6,10,13-14H,7-8H2,(H,15,16).
What are the key properties of 3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 62329407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).