2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid

C11H15NO4S — CID 18009357

IUPAC2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid
SMILESCCC(NC(Cc1cccs1)C(=O)O)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-2-8(10(13)14)12-9(11(15)16)6-7-4-3-5-17-7/h3-5,8-9,12H,2,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyKMBGORXXYOIQGG-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.20
Rot. Bonds7

About 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid

2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid (PubChem CID 18009357) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid
PubChem CID18009357
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid
SMILESCCC(NC(Cc1cccs1)C(=O)O)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-2-8(10(13)14)12-9(11(15)16)6-7-4-3-5-17-7/h3-5,8-9,12H,2,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyKMBGORXXYOIQGG-UHFFFAOYSA-N
XLogP1.20
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid?
The IUPAC name of 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid (CID 18009357) is 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid.
What is the SMILES notation for 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid?
The canonical SMILES for 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid is CCC(NC(Cc1cccs1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid?
The InChIKey is KMBGORXXYOIQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-2-8(10(13)14)12-9(11(15)16)6-7-4-3-5-17-7/h3-5,8-9,12H,2,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid?
2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-2-thiophen-2-ylethyl)amino]butanoic acid is sourced from PubChem (CID 18009357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).