4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid

C13H17NO3S — CID 76931840

IUPAC4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C=Cc1cccs1
InChIInChI=1S/C13H17NO3S/c1-13(2,8-7-12(16)17)14-11(15)6-5-10-4-3-9-18-10/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKSERNYKSQHOLIL-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.52
Rot. Bonds6

About 4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid

4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid (PubChem CID 76931840) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid
PubChem CID76931840
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C=Cc1cccs1
InChIInChI=1S/C13H17NO3S/c1-13(2,8-7-12(16)17)14-11(15)6-5-10-4-3-9-18-10/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKSERNYKSQHOLIL-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.52
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

(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 103945748
4-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 62043511
4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 76931821
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
methyl 2-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoate
CID 43423698
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-[(2S)-2-hydroxy-2-phenylpropyl]-3-thiophen-2-ylprop-2-enamide
CID 95367977
(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
CID 14044638
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
CID 71960773
4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 24698656

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid (CID 76931840) is 4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid is CC(C)(CCC(=O)O)NC(=O)C=Cc1cccs1.
What is the InChIKey of 4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid?
The InChIKey is KSERNYKSQHOLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,8-7-12(16)17)14-11(15)6-5-10-4-3-9-18-10/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid?
4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 76931840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).