2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid

C12H15NO3S — CID 81370089

IUPAC2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)/C=C/c1cccs1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-12(2,11(15)16)8-13-10(14)6-5-9-4-3-7-17-9/h3-7H,8H2,1-2H3,(H,13,14)(H,15,16)/b6-5+
InChIKeyREWZLUYGQPNWLA-AATRIKPKSA-N
MW253.32 g/mol
LogP1.99
Rot. Bonds5

About 2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid

2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid (PubChem CID 81370089) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
PubChem CID81370089
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)/C=C/c1cccs1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-12(2,11(15)16)8-13-10(14)6-5-9-4-3-7-17-9/h3-7H,8H2,1-2H3,(H,13,14)(H,15,16)/b6-5+
InChIKeyREWZLUYGQPNWLA-AATRIKPKSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.99
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-[(2S)-2-hydroxy-2-phenylpropyl]-3-thiophen-2-ylprop-2-enamide
CID 95367977
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652
(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 90522962
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
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid
CID 76931840
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161
(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133
N-[(6-methyl-2-pyridinyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 103598251
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 77021858

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid (CID 81370089) is 2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid is CC(C)(CNC(=O)/C=C/c1cccs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid?
The InChIKey is REWZLUYGQPNWLA-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-12(2,11(15)16)8-13-10(14)6-5-9-4-3-7-17-9/h3-7H,8H2,1-2H3,(H,13,14)(H,15,16)/b6-5+.
What are the key properties of 2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid?
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 81370089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).