2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid

C12H16N2O4S — CID 115284832

IUPAC2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid
SMILESNCC1CCC(C(=O)NC(C(=O)O)c2cccs2)O1
InChIInChI=1S/C12H16N2O4S/c13-6-7-3-4-8(18-7)11(15)14-10(12(16)17)9-2-1-5-19-9/h1-2,5,7-8,10H,3-4,6,13H2,(H,14,15)(H,16,17)
InChIKeyBZSLUJAWFSNLEI-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.50
Rot. Bonds5

About 2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid

2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 115284832) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID115284832
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid
SMILESNCC1CCC(C(=O)NC(C(=O)O)c2cccs2)O1
InChIInChI=1S/C12H16N2O4S/c13-6-7-3-4-8(18-7)11(15)14-10(12(16)17)9-2-1-5-19-9/h1-2,5,7-8,10H,3-4,6,13H2,(H,14,15)(H,16,17)
InChIKeyBZSLUJAWFSNLEI-UHFFFAOYSA-N
XLogP0.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylate
CID 172445212
methyl (2S)-1-[(2S,3S)-3-amino-2-hydroxy-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylate
CID 171509814
2-Thiophen-2-yl-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
CID 103206178
2-[3-(2,2-Difluoroethoxy)propanoylamino]-2-thiophen-2-ylacetic acid
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2-Thiophen-2-yl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]acetic acid
CID 115284099
(S)-acetylamino(2-thienyl)acetic acid
CID 52114044
2-[(2-Ethoxy-2-oxoacetyl)amino]-2-thiophen-2-ylacetic acid
CID 20308864
2-(Oxamoylamino)-2-thiophen-2-ylacetic acid
CID 21289841
Methane;methyl 2-acetamido-2-thiophen-2-ylacetate
CID 21485353
2-Acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-[[2-Oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetic acid
CID 23347323
1-O-tert-butyl 2-O-[(3S,4S)-2-oxo-4-thiophen-2-ylazetidin-3-yl] pyrrolidine-1,2-dicarboxylate
CID 58017709

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid (CID 115284832) is 2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid is NCC1CCC(C(=O)NC(C(=O)O)c2cccs2)O1.
What is the InChIKey of 2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is BZSLUJAWFSNLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c13-6-7-3-4-8(18-7)11(15)14-10(12(16)17)9-2-1-5-19-9/h1-2,5,7-8,10H,3-4,6,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid?
2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 284.34 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).