4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid

C12H17NO3S — CID 80539115

IUPAC4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCc1ccsc1C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-3-9-5-7-17-10(9)11(14)13-6-4-8(2)12(15)16/h5,7-8H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYUSSVPPSRPOREO-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.15
Rot. Bonds6

About 4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid

4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 80539115) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
PubChem CID80539115
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCc1ccsc1C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-3-9-5-7-17-10(9)11(14)13-6-4-8(2)12(15)16/h5,7-8H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYUSSVPPSRPOREO-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
N-(3-amino-3-phenylpropyl)-3-ethylthiophene-2-carboxamide
CID 80506631
2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]butanoic acid
CID 65217931
N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide
CID 106243561
3-ethyl-N-[2-(propylamino)ethyl]thiophene-2-carboxamide
CID 62658051
3-ethyl-N-(4-hydroxy-2-methylbutyl)thiophene-2-carboxamide
CID 66107939
2-[2-[(3-ethylthiophene-2-carbonyl)amino]ethoxy]acetic acid
CID 79457347
N-(6-bromohexyl)-3-ethylthiophene-2-carboxamide
CID 107847427
3-ethyl-N-[(E)-pent-3-enyl]thiophene-2-carboxamide
CID 115628193
2-[[(3-ethylthiophene-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474524
3-ethyl-N-methylthiophene-2-carboxamide
CID 61341196
(2S)-4-amino-2-[(3-ethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 55229401

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid (CID 80539115) is 4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid is CCc1ccsc1C(=O)NCCC(C)C(=O)O.
What is the InChIKey of 4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is YUSSVPPSRPOREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-3-9-5-7-17-10(9)11(14)13-6-4-8(2)12(15)16/h5,7-8H,3-4,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).