2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid

C13H17NO3S — CID 91943970

IUPAC2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid
SMILESCC(C)C(C)(NC(=O)C=Cc1ccsc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(2)13(3,12(16)17)14-11(15)5-4-10-6-7-18-8-10/h4-9H,1-3H3,(H,14,15)(H,16,17)
InChIKeySPDGRNFIHNPASH-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.38
Rot. Bonds5

About 2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid

2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid (PubChem CID 91943970) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid
PubChem CID91943970
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid
SMILESCC(C)C(C)(NC(=O)C=Cc1ccsc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(2)13(3,12(16)17)14-11(15)5-4-10-6-7-18-8-10/h4-9H,1-3H3,(H,14,15)(H,16,17)
InChIKeySPDGRNFIHNPASH-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-thiophen-3-ylpent-1-en-3-one
CID 54153375
2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid
CID 126802811
(E)-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3-thiophen-3-ylprop-2-enamide
CID 55782625
(E)-N-[(3R)-5-methyl-2-oxohexan-3-yl]-3-thiophen-3-ylprop-2-enamide
CID 143043731
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
CID 18436648
methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
CID 66772462
2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid
CID 103925867
(E)-N-(2,6-dimethylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 51191800
(E)-N-(4-chlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 30268790
(E)-N-[(2S)-2-hydroxy-3-phenylpropyl]-3-thiophen-3-ylprop-2-enamide
CID 95367859
(E)-N-(2-hydroxy-3-phenylpropyl)-3-thiophen-3-ylprop-2-enamide
CID 56765287

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid?
The IUPAC name of 2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid (CID 91943970) is 2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid is CC(C)C(C)(NC(=O)C=Cc1ccsc1)C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid?
The InChIKey is SPDGRNFIHNPASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(2)13(3,12(16)17)14-11(15)5-4-10-6-7-18-8-10/h4-9H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid?
2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 91943970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).