3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid

C12H17NO3S — CID 62822072

IUPAC3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid
SMILESCCN(C(=O)Cc1ccsc1)C(C)CC(=O)O
InChIInChI=1S/C12H17NO3S/c1-3-13(9(2)6-12(15)16)11(14)7-10-4-5-17-8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyBUGOJQZHGRAZKF-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.00
Rot. Bonds6

About 3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid

3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid (PubChem CID 62822072) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid
PubChem CID62822072
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid
SMILESCCN(C(=O)Cc1ccsc1)C(C)CC(=O)O
InChIInChI=1S/C12H17NO3S/c1-3-13(9(2)6-12(15)16)11(14)7-10-4-5-17-8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyBUGOJQZHGRAZKF-UHFFFAOYSA-N
XLogP2.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-2-thiophen-3-ylacetamide
CID 60635955
3-[[2-(3,4-dichlorophenyl)acetyl]-ethylamino]butanoic acid
CID 62822279
3-[ethyl-[2-(3-fluorophenyl)acetyl]amino]butanoic acid
CID 62821222
3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
CID 62821560
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
CID 55157709
3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid
CID 55123907
(2R)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777850
3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one
CID 116708767
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethyl-2-thiophen-3-ylacetamide
CID 54987583
3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197737
2-[butan-2-yl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 61197361
2-[ethyl(thiophen-3-ylmethyl)amino]acetic acid
CID 55028747

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid (CID 62822072) is 3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid is CCN(C(=O)Cc1ccsc1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid?
The InChIKey is BUGOJQZHGRAZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-3-13(9(2)6-12(15)16)11(14)7-10-4-5-17-8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid?
3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 62822072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).